#------------------------------------------------------------------------------
#$Date: 2019-10-03 12:32:45 +0300 (Thu, 03 Oct 2019) $
#$Revision: 219067 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/43/7234348.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_7234348
loop_
_publ_author_name
'Ryo Ohtani'
'Kodai Shimayama'
'Akio Mishima'
'Masaaki Ohba'
'Ryuta Ishikawa'
'Satoshi Kawata'
'Masaaki Nakamura'
'Leonard F. Lindoy'
'Shinya Hayami'
_publ_section_title
;
 The impact of halogen ions on the guest dependent spin crossover
 behaviour and porosity of Co(ii) one-dimensional coordination polymers
 [CoX2(4'-(4-pyridyl)-2,2':6',2''-terpyridine)] (X = Cl and Br)
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              7865
_journal_page_last               7869
_journal_paper_doi               10.1039/C5TC00864F
_journal_volume                  3
_journal_year                    2015
_chemical_formula_moiety         'C20 H16 Cl2 Co N4 O2'
_chemical_formula_sum            'C20 H16 Cl2 Co N4 O2'
_chemical_formula_weight         474.21
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 112.828(9)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   8.8298(6)
_cell_length_b                   11.2957(8)
_cell_length_c                   10.6572(7)
_cell_measurement_reflns_used    10557
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      1.80
_cell_volume                     979.68(13)
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b32'
_computing_data_collection
'CrystalClear-SM Expert 2.1 b32 (Rigaku, 2014)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b32'
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 5.814
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10587
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.473
_diffrn_reflns_theta_min         1.803
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.174
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_correction_T_min  0.839
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             482.00
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.73
_refine_diff_density_min         -0.28
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     152
_refine_ls_number_reflns         2252
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0344
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0844P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1103
_refine_ls_wR_factor_ref         0.1274
_reflns_number_gt                1648
_reflns_number_total             2252
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            J-Mater-Chem-C-2015-3-7865.cif
_cod_data_source_block           SX437b-01
_cod_database_code               7234348
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,+Y,1/2-Z
3 -X,-Y,-Z
4 1/2+X,-Y,1/2+Z
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_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.75 0.25019(3) 0.25 0.01694(17) Uani 1 2 d . . .
Cl1 Cl 0.72933(8) 0.24767(4) 0.47284(6) 0.02231(19) Uani 1 4 d . . .
O1 O 0.6598(3) 0.02362(19) 0.6069(3) 0.0446(6) Uani 1 4 d . . .
N1 N 1.0087(3) 0.29729(17) 0.3412(2) 0.0191(4) Uani 1 4 d . . .
N2 N 0.75 0.4342(2) 0.25 0.0156(5) Uani 1 2 d . . .
N3 N 0.75 1.0606(2) 0.25 0.0166(6) Uani 1 2 d . . .
C1 C 1.1380(3) 0.2227(2) 0.3813(3) 0.0232(5) Uani 1 4 d . . .
C2 C 1.2990(3) 0.25997(19) 0.4269(3) 0.0201(5) Uani 1 4 d . . .
C3 C 1.3302(3) 0.3807(2) 0.4345(3) 0.0200(5) Uani 1 4 d . . .
C4 C 1.1994(3) 0.4593(2) 0.3957(3) 0.0200(5) Uani 1 4 d . . .
C5 C 1.0405(3) 0.41505(19) 0.3481(2) 0.0160(5) Uani 1 4 d . . .
C6 C 0.75 0.6792(3) 0.25 0.0153(6) Uani 1 2 d . . .
C7 C 0.8980(3) 0.6160(2) 0.3012(2) 0.0162(5) Uani 1 4 d . . .
C8 C 0.8930(3) 0.49265(19) 0.2987(2) 0.0155(5) Uani 1 4 d . . .
C9 C 0.75 0.8107(3) 0.25 0.0152(6) Uani 1 2 d . . .
C10 C 0.8703(4) 0.8751(2) 0.2250(3) 0.0156(6) Uani 0.8 4 d . . .
C11 C 0.8699(15) 0.8757(11) 0.3523(13) 0.022(2) Uani 0.2 4 d . . .
C12 C 0.8633(4) 0.9977(2) 0.2218(3) 0.0171(6) Uani 0.8 4 d . . .
C13 C 0.8612(16) 1.0000(10) 0.3515(13) 0.022(3) Uani 0.2 4 d . . .
H1 H 1.11701 0.14001 0.37798 0.0279 Uiso 1 4 calc R . .
H2 H 1.38657 0.20437 0.45253 0.0241 Uiso 1 4 calc R . .
H3 H 1.43988 0.40924 0.46579 0.0240 Uiso 1 4 calc R . .
H4 H 1.21831 0.54226 0.40177 0.0240 Uiso 1 4 calc R . .
H7 H 1.00023 0.65656 0.33695 0.0194 Uiso 1 4 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Co Co 0.3494 0.9721
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
C C 0.0033 0.0016
;
International Tables for Crystallography
(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_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
Cl1 Co1 Cl1 178.67(2) yes . . 2_655
Cl1 Co1 N1 91.71(7) yes . . .
Cl1 Co1 N1 88.61(7) yes . . 2_655
Cl1 Co1 N2 90.665(13) yes . . .
Cl1 Co1 N3 89.335(13) yes . . 1_545
Cl1 Co1 N1 88.61(7) yes 2_655 . .
Cl1 Co1 N1 91.71(7) yes 2_655 . 2_655
Cl1 Co1 N2 90.665(13) yes 2_655 . .
Cl1 Co1 N3 89.335(13) yes 2_655 . 1_545
N1 Co1 N1 151.66(7) yes . . 2_655
N1 Co1 N2 75.83(5) yes . . .
N1 Co1 N3 104.17(5) yes . . 1_545
N1 Co1 N2 75.83(5) yes 2_655 . .
N1 Co1 N3 104.17(5) yes 2_655 . 1_545
N2 Co1 N3 180.000 yes . . 1_545
Co1 N1 C1 127.06(16) yes . . .
Co1 N1 C5 115.09(15) yes . . .
C1 N1 C5 117.6(2) yes . . .
Co1 N2 C8 119.56(13) yes . . .
Co1 N2 C8 119.56(13) yes . . 2_655
C8 N2 C8 120.9(2) yes . . 2_655
Co1 N3 C12 121.68(15) yes 1_565 . .
Co1 N3 C12 121.68(15) yes 1_565 . 2_655
Co1 N3 C13 120.9(5) yes 1_565 . .
Co1 N3 C13 120.9(5) yes 1_565 . 2_655
C12 N3 C12 116.6(2) yes . . 2_655
C12 N3 C13 62.3(7) yes . . .
C12 N3 C13 85.7(7) yes . . 2_655
C12 N3 C13 85.7(7) yes 2_655 . .
C12 N3 C13 62.3(7) yes 2_655 . 2_655
C13 N3 C13 118.3(7) yes . . 2_655
N1 C1 C2 123.5(2) yes . . .
C1 C2 C3 118.4(2) yes . . .
C2 C3 C4 119.2(2) yes . . .
C3 C4 C5 119.1(2) yes . . .
N1 C5 C4 122.2(2) yes . . .
N1 C5 C8 115.1(2) yes . . .
C4 C5 C8 122.7(2) yes . . .
C7 C6 C7 118.7(3) yes . . 2_655
C7 C6 C9 120.64(15) yes . . .
C7 C6 C9 120.64(15) yes 2_655 . .
C6 C7 C8 118.9(2) yes . . .
N2 C8 C5 114.31(19) yes . . .
N2 C8 C7 121.3(2) yes . . .
C5 C8 C7 124.4(2) yes . . .
C6 C9 C10 121.44(17) yes . . .
C6 C9 C10 121.44(17) yes . . 2_655
C6 C9 C11 121.7(5) yes . . .
C6 C9 C11 121.7(5) yes . . 2_655
C10 C9 C10 117.1(3) yes . . 2_655
C10 C9 C11 58.2(6) yes . . .
C10 C9 C11 88.8(6) yes . . 2_655
C10 C9 C11 88.8(6) yes 2_655 . .
C10 C9 C11 58.2(6) yes 2_655 . 2_655
C11 C9 C11 116.6(7) yes . . 2_655
C9 C10 C11 61.0(5) yes . . .
C9 C10 C11 45.6(4) yes . . 2_655
C9 C10 C12 119.7(3) yes . . .
C9 C10 C13 90.4(5) yes . . .
C11 C10 C11 89.9(7) yes . . 2_655
C11 C10 C12 90.2(6) yes . . .
C11 C10 C13 45.4(7) yes . . .
C11 C10 C12 87.5(4) yes 2_655 . .
C11 C10 C13 87.8(6) yes 2_655 . .
C12 C10 C13 44.8(4) yes . . .
C9 C11 C10 60.9(5) yes . . .
C9 C11 C10 45.6(4) yes . . 2_655
C9 C11 C12 90.6(6) yes . . .
C9 C11 C13 119.8(9) yes . . .
C10 C11 C10 90.1(6) yes . . 2_655
C10 C11 C12 45.5(4) yes . . .
C10 C11 C13 91.1(10) yes . . .
C10 C11 C12 88.5(5) yes 2_655 . .
C10 C11 C13 87.3(8) yes 2_655 . .
C12 C11 C13 45.6(7) yes . . .
N3 C12 C10 123.3(3) yes . . .
N3 C12 C11 91.9(5) yes . . .
N3 C12 C13 58.2(5) yes . . .
N3 C12 C13 46.7(4) yes . . 2_655
C10 C12 C11 44.3(4) yes . . .
C10 C12 C13 90.6(5) yes . . .
C10 C12 C13 93.2(4) yes . . 2_655
C11 C12 C13 46.3(6) yes . . .
C11 C12 C13 92.4(6) yes . . 2_655
C13 C12 C13 89.7(7) yes . . 2_655
N3 C13 C10 91.4(7) yes . . .
N3 C13 C11 122.6(9) yes . . .
N3 C13 C12 59.5(6) yes . . .
N3 C13 C12 47.6(4) yes . . 2_655
C10 C13 C11 43.4(7) yes . . .
C10 C13 C12 44.6(4) yes . . .
C10 C13 C12 91.3(5) yes . . 2_655
C11 C13 C12 88.0(10) yes . . .
C11 C13 C12 92.1(8) yes . . 2_655
C12 C13 C12 90.3(6) yes . . 2_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Co1 Cl1 2.4516(7) yes . .
Co1 Cl1 2.4516(7) yes . 2_655
Co1 N1 2.173(2) yes . .
Co1 N1 2.173(2) yes . 2_655
Co1 N2 2.079(2) yes . .
Co1 N3 2.142(2) yes . 1_545
N1 C1 1.348(3) yes . .
N1 C5 1.356(3) yes . .
N2 C8 1.338(2) yes . .
N2 C8 1.338(2) yes . 2_655
N3 C12 1.352(4) yes . .
N3 C12 1.352(4) yes . 2_655
N3 C13 1.334(11) yes . .
N3 C13 1.334(11) yes . 2_655
C1 C2 1.378(4) yes . .
C2 C3 1.388(3) yes . .
C3 C4 1.386(3) yes . .
C4 C5 1.386(3) yes . .
C5 C8 1.487(3) yes . .
C6 C7 1.401(3) yes . .
C6 C7 1.401(3) yes . 2_655
C6 C9 1.485(5) yes . .
C7 C8 1.394(3) yes . .
C9 C10 1.396(4) yes . .
C9 C10 1.396(4) yes . 2_655
C9 C11 1.397(11) yes . .
C9 C11 1.397(11) yes . 2_655
C10 C11 1.357(15) yes . .
C10 C11 1.955(13) yes . 2_655
C10 C12 1.386(4) yes . .
C10 C13 1.974(14) yes . .
C11 C12 1.943(14) yes . .
C11 C13 1.406(17) yes . .
C12 C13 1.390(16) yes . .
C12 C13 1.827(13) yes . 2_655
