#------------------------------------------------------------------------------
#$Date: 2021-07-05 20:34:47 +0300 (Mon, 05 Jul 2021) $
#$Revision: 267163 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/71/7707187.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7707187
loop_
_publ_author_name
'Zenno, Hikaru'
'Kobayashi, Fumiya'
'Nakamura, Masaaki'
'Sekine, Yoshihiro'
'Lindoy, Leonard F.'
'Hayami, Shinya'
_publ_section_title
;
 Hydrogen bond-induced abrupt spin crossover behaviour in 1-D cobalt(II)
 complexes - the key role of solvate water molecules.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7843
_journal_page_last               7853
_journal_paper_doi               10.1039/d1dt01069g
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C22 H14 Cl2 Co N4, 2(O), H2 O'
_chemical_formula_sum            'C22 H16 Cl2 Co N4 O3'
_chemical_formula_weight         514.22
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2020-11-13
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_audit_update_record
;
2021-01-28 deposited with the CCDC.	2021-04-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.06(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.377(2)
_cell_length_b                   13.222(3)
_cell_length_c                   9.678(3)
_cell_measurement_reflns_used    763
_cell_measurement_temperature    123
_cell_measurement_theta_max      21.2480
_cell_measurement_theta_min      2.7060
_cell_volume                     978.8(5)
_computing_cell_refinement       'CrysAlisPro 1.171.40.15 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.15 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.15 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      123
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -71.00 -24.00   0.50   50.00    --   20.00  54.00 150.00   94
  2  ω     -1.00  25.00   0.50   50.00    --   20.00  54.00 150.00   52
  3  ω    -72.00 -37.00   0.50   50.00    --   20.00  54.00  60.00   70
  4  ω    -10.00 109.00   0.50   50.00    --   20.00  54.00  60.00  238
  5  ω    -71.00  74.00   0.50   50.00    --   20.00  54.00   0.00  290
  6  ω    -66.00 -27.00   0.50   50.00    --   20.00  54.00  90.00   78
  7  ω     29.00  53.50   0.50   50.00    --   20.00  54.00  90.00   49
  8  ω    -21.00  94.00   0.50   50.00    --   20.00  54.00 -90.00  230
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini II'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0079429000
_diffrn_orient_matrix_UB_12      0.0529287000
_diffrn_orient_matrix_UB_13      0.0075939000
_diffrn_orient_matrix_UB_21      -0.0651247000
_diffrn_orient_matrix_UB_22      -0.0085713000
_diffrn_orient_matrix_UB_23      0.0278222000
_diffrn_orient_matrix_UB_31      0.0654635000
_diffrn_orient_matrix_UB_32      -0.0022216000
_diffrn_orient_matrix_UB_33      0.0749053000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0903
_diffrn_reflns_av_unetI/netI     0.1149
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7361
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.367
_diffrn_reflns_theta_min         2.720
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.186
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54864
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.15 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.745
_exptl_crystal_description       plate
_exptl_crystal_F_000             522
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.714
_refine_diff_density_min         -0.694
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         1994
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.1256
_refine_ls_R_factor_gt           0.0558
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0550P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1108
_refine_ls_wR_factor_ref         0.1372
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1109
_reflns_number_total             1994
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt01069g2.cif
_cod_data_source_block           201024_pyterpyacocl
_cod_depositor_comments
'Adding full bibliography for 7707184--7707187.cif.'
_cod_database_code               7707187
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C H N O Co Cl'
_chemical_oxdiff_usercomment     '123 K'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.988
_shelx_estimated_absorpt_t_min   0.943
_diffrn_oxdiff_ac4_digest_frames
;
013f715786893cf68c20c2a6586980595e011011323
;
_diffrn_oxdiff_ac4_digest_hkl
;
01b2b7a7931ef977493a3f0cbe1c4116066cde
;
_reflns_odcompleteness_completeness 98.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Sof(C13)=Sof(H13)=Sof(C12)=Sof(H12)=1-FVAR(1)
 Sof(C15)=Sof(H15)=Sof(C14)=Sof(H14)=FVAR(1)
 Fixed Sof: O1(0.25) O2(0.25) O3(0.5) H3A(0.5) H3B(0.5) O4(0.5)
3.a Free rotating group:
 O3(H3A,H3B)
3.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C4(H4), C3(H3), C1(H1), C2(H2), C15(H15), C14(H14), C13(H13), C12(H12)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.306
_oxdiff_exptl_absorpt_empirical_full_min 0.818
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.2500 0.28353(7) 0.2500 0.0274(3) Uani 1 2 d S T P . .
Cl1 Cl 0.24063(15) 0.28323(10) 0.49128(13) 0.0306(4) Uani 1 1 d . . . . .
N2 N 0.2500 0.4328(4) 0.2500 0.0259(14) Uani 1 2 d S T P . .
N1 N 0.5133(5) 0.3202(3) 0.3417(4) 0.0244(10) Uani 1 1 d . . . . .
N3 N 0.2500 1.1310(4) 0.2500 0.0236(14) Uani 1 2 d S T P . .
C6 C 0.3963(6) 0.4808(4) 0.2996(5) 0.0230(11) Uani 1 1 d . . . . .
C8 C 0.2500 0.6325(5) 0.2500 0.0254(17) Uani 1 2 d S T P . .
C7 C 0.4005(6) 0.5808(4) 0.3001(5) 0.0255(12) Uani 1 1 d . . . . .
H7 H 0.5068 0.6149 0.3348 0.031 Uiso 1 1 calc R U . . .
C5 C 0.5474(6) 0.4168(4) 0.3506(5) 0.0261(12) Uani 1 1 d . . . . .
C4 C 0.7080(6) 0.4523(4) 0.4029(5) 0.0262(12) Uani 1 1 d . . . . .
H4 H 0.7279 0.5217 0.4096 0.031 Uiso 1 1 calc R U . . .
C3 C 0.8408(6) 0.3884(4) 0.4459(6) 0.0287(12) Uani 1 1 d . . . . .
H3 H 0.9552 0.4120 0.4822 0.034 Uiso 1 1 calc R U . . .
C10 C 0.2500 0.8222(6) 0.2500 0.0283(18) Uani 1 2 d S T P B .
C1 C 0.6425(6) 0.2595(4) 0.3831(5) 0.0287(13) Uani 1 1 d . . . . .
H1 H 0.6205 0.1904 0.3759 0.034 Uiso 1 1 calc R U . . .
C2 C 0.8084(6) 0.2911(4) 0.4363(6) 0.0286(12) Uani 1 1 d . . . . .
H2 H 0.8996 0.2447 0.4662 0.034 Uiso 1 1 calc R U . . .
C9 C 0.2500 0.7362(6) 0.2500 0.0277(17) Uani 1 2 d S T P . .
C11 C 0.2500 0.9270(6) 0.2500 0.0330(19) Uani 1 2 d S T P . .
O1 O 1.548(3) -0.038(3) -0.897(4) 0.098(9) Uani 0.25 1 d . . P A -1
C15 C 0.3418(11) 1.0783(7) 0.1944(10) 0.028(3) Uani 0.549(7) 1 d . . P B -1
H15 H 0.4079 1.1133 0.1528 0.034 Uiso 0.549(7) 1 calc R U P B -1
C14 C 0.3469(13) 0.9788(7) 0.1933(11) 0.033(3) Uani 0.549(7) 1 d . . P B -1
H14 H 0.4165 0.9451 0.1539 0.039 Uiso 0.549(7) 1 calc R U P B -1
C13 C 0.1599(16) 1.0800(9) 0.1297(14) 0.034(3) Uani 0.451(7) 1 d . . P B -2
H13 H 0.0948 1.1153 0.0415 0.041 Uiso 0.451(7) 1 calc R U P B -2
C12 C 0.1552(16) 0.9782(9) 0.1253(15) 0.037(4) Uani 0.451(7) 1 d . . P B -2
H12 H 0.0867 0.9444 0.0365 0.045 Uiso 0.451(7) 1 calc R U P B -2
O2 O 0.954(5) 0.045(3) 1.391(6) 0.18(2) Uani 0.25 1 d . . P C 1
O3 O 0.1930(18) 0.1477(6) 0.729(3) 0.082(5) Uani 0.5 1 d G . P D -2
H3A H 0.2278 0.1717 0.6644 0.123 Uiso 0.5 1 d G U P D -2
H3B H 0.1670 0.1993 0.7677 0.123 Uiso 0.5 1 d G U P D -2
O4 O 0.238(6) -0.0449(11) 0.696(3) 0.173(11) Uani 0.5 1 d . . P E -2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Co1 Cl1 179.81(8) 2 . ?
N2 Co1 Cl1 90.09(4) . 2 ?
N2 Co1 Cl1 90.10(4) . . ?
N2 Co1 N1 76.45(11) . . ?
N2 Co1 N1 76.45(11) . 2 ?
N2 Co1 N3 180.0 . 1_545 ?
N1 Co1 Cl1 88.02(11) . 2 ?
N1 Co1 Cl1 92.03(11) 2 2 ?
N1 Co1 Cl1 92.03(11) . . ?
N1 Co1 Cl1 88.02(11) 2 . ?
N1 Co1 N1 152.9(2) 2 . ?
N3 Co1 Cl1 89.90(4) 1_545 . ?
N3 Co1 Cl1 89.91(4) 1_545 2 ?
N3 Co1 N1 103.55(11) 1_545 . ?
N3 Co1 N1 103.55(11) 1_545 2 ?
C6 N2 Co1 119.6(3) . . ?
C6 N2 Co1 119.6(3) 2 . ?
C6 N2 C6 120.9(6) 2 . ?
C5 N1 Co1 115.1(3) . . ?
C1 N1 Co1 127.3(4) . . ?
C1 N1 C5 117.5(4) . . ?
C15 N3 Co1 122.3(4) . 1_565 ?
C13 N3 Co1 121.5(6) . 1_565 ?
N2 C6 C7 121.0(5) . . ?
N2 C6 C5 114.2(5) . . ?
C7 C6 C5 124.8(4) . . ?
C7 C8 C7 118.6(7) 2 . ?
C7 C8 C9 120.7(3) 2 . ?
C7 C8 C9 120.7(3) . . ?
C6 C7 C8 119.3(5) . . ?
C6 C7 H7 120.4 . . ?
C8 C7 H7 120.4 . . ?
N1 C5 C6 114.6(4) . . ?
N1 C5 C4 122.5(5) . . ?
C4 C5 C6 122.9(5) . . ?
C5 C4 H4 120.3 . . ?
C5 C4 C3 119.3(5) . . ?
C3 C4 H4 120.3 . . ?
C4 C3 H3 120.6 . . ?
C2 C3 C4 118.8(5) . . ?
C2 C3 H3 120.6 . . ?
C9 C10 C11 180.0 . . ?
N1 C1 H1 118.6 . . ?
N1 C1 C2 122.7(5) . . ?
C2 C1 H1 118.6 . . ?
C3 C2 C1 119.1(5) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
C10 C9 C8 180.0 . . ?
C14 C11 C10 120.8(5) . . ?
C12 C11 C10 120.7(6) . . ?
N3 C15 H15 117.9 . . ?
N3 C15 C14 124.3(8) . . ?
C14 C15 H15 117.9 . . ?
C11 C14 H14 120.6 . . ?
C15 C14 C11 118.8(9) . . ?
C15 C14 H14 120.6 . . ?
N3 C13 H13 118.3 . . ?
N3 C13 C12 123.4(11) . . ?
C12 C13 H13 118.3 . . ?
C11 C12 C13 118.8(11) . . ?
C11 C12 H12 120.6 . . ?
C13 C12 H12 120.6 . . ?
H3A O3 H3B 104.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 Cl1 2.3681(13) 2 ?
Co1 Cl1 2.3681(13) . ?
Co1 N2 1.973(5) . ?
Co1 N1 2.072(4) 2 ?
Co1 N1 2.072(4) . ?
Co1 N3 2.017(6) 1_545 ?
N2 C6 1.287(5) 2 ?
N2 C6 1.287(5) . ?
N1 C5 1.303(6) . ?
N1 C1 1.274(6) . ?
N3 Co1 2.017(6) 1_565 ?
N3 C15 1.306(9) . ?
N3 C13 1.290(12) . ?
C6 C7 1.323(6) . ?
C6 C5 1.433(6) . ?
C8 C7 1.339(5) 2 ?
C8 C7 1.339(5) . ?
C8 C9 1.372(10) . ?
C7 H7 0.9300 . ?
C5 C4 1.316(6) . ?
C4 H4 0.9300 . ?
C4 C3 1.322(6) . ?
C3 H3 0.9300 . ?
C3 C2 1.310(6) . ?
C10 C9 1.137(9) . ?
C10 C11 1.385(10) . ?
C1 H1 0.9300 . ?
C1 C2 1.337(7) . ?
C2 H2 0.9300 . ?
C11 C14 1.339(10) . ?
C11 C12 1.329(13) . ?
C15 H15 0.9300 . ?
C15 C14 1.316(11) . ?
C14 H14 0.9300 . ?
C13 H13 0.9300 . ?
C13 C12 1.347(15) . ?
C12 H12 0.9300 . ?
O3 H3A 0.8504 . ?
O3 H3B 0.8501 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 N2 C6 C7 179.5(3) . . . . ?
Co1 N2 C6 C5 0.1(5) . . . . ?
Co1 N1 C5 C6 1.9(5) . . . . ?
Co1 N1 C5 C4 -178.4(4) . . . . ?
Co1 N1 C1 C2 177.6(3) . . . . ?
Co1 N3 C15 C14 179.4(7) 1_565 . . . ?
Co1 N3 C13 C12 -179.4(8) 1_565 . . . ?
N2 C6 C7 C8 0.9(6) . . . . ?
N2 C6 C5 N1 -1.3(6) . . . . ?
N2 C6 C5 C4 178.9(4) . . . . ?
N1 C5 C4 C3 1.2(7) . . . . ?
N1 C1 C2 C3 -0.5(8) . . . . ?
N3 C15 C14 C11 1.3(14) . . . . ?
N3 C13 C12 C11 -1.2(16) . . . . ?
C6 N2 C6 C7 -0.5(3) 2 . . . ?
C6 N2 C6 C5 -179.9(5) 2 . . . ?
C6 C5 C4 C3 -179.0(5) . . . . ?
C7 C6 C5 N1 179.3(4) . . . . ?
C7 C6 C5 C4 -0.5(8) . . . . ?
C7 C8 C7 C6 -0.5(3) 2 . . . ?
C5 N1 C1 C2 1.1(7) . . . . ?
C5 C6 C7 C8 -179.7(4) . . . . ?
C5 C4 C3 C2 -0.6(7) . . . . ?
C4 C3 C2 C1 0.3(8) . . . . ?
C10 C11 C14 C15 179.4(7) . . . . ?
C10 C11 C12 C13 -179.5(8) . . . . ?
C1 N1 C5 C6 178.8(4) . . . . ?
C1 N1 C5 C4 -1.4(7) . . . . ?
C9 C8 C7 C6 179.5(3) . . . . ?
