#------------------------------------------------------------------------------
#$Date: 2019-10-03 12:32:45 +0300 (Thu, 03 Oct 2019) $
#$Revision: 219067 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/43/7234349.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_7234349
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         'C21 H18 Br2 Co N4 O'
_chemical_formula_sum            'C21 H18 Br2 Co N4 O'
_chemical_formula_weight         561.14
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 97.685(13)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   8.5932(7)
_cell_length_b                   10.7755(8)
_cell_length_c                   21.7683(18)
_cell_measurement_temperature    100
_cell_measurement_theta_max      68.30
_cell_measurement_theta_min      2.00
_cell_volume                     1997.6(3)
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b41'
_computing_data_collection
'CrystalClear-SM Expert 2.1 b41 (Rigaku, 2015)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b41'
_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 0.994
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.1161
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            12390
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         68.247
_diffrn_reflns_theta_min         4.099
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    11.599
_exptl_absorpt_correction_T_max  0.890
_exptl_absorpt_correction_T_min  0.503
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.866
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1108.00
_exptl_crystal_size_max          0.020
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.77
_refine_diff_density_min         -0.91
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     262
_refine_ls_number_reflns         3626
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1322
_refine_ls_R_factor_gt           0.0956
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.1313P)²+16.5740P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2324
_refine_ls_wR_factor_ref         0.2630
_reflns_number_gt                2456
_reflns_number_total             3626
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            J-Mater-Chem-C-2015-3-7865.cif
_cod_data_source_block           SX439g-02
_cod_database_code               7234349
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,1/2-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
Br1 Br 0.27920(13) -0.00018(11) 0.39224(6) 0.0362(4) Uani 1 4 d . . .
Br2 Br 0.08202(13) 0.48531(11) 0.38942(6) 0.0351(4) Uani 1 4 d . . .
Co1 Co 0.19013(18) 0.24463(17) 0.38370(8) 0.0288(5) Uani 1 4 d . . .
O1 O 0.3598(12) 0.5931(9) 0.3134(6) 0.065(3) Uani 1 4 d . . .
N1 N 0.4082(10) 0.3099(9) 0.4093(4) 0.031(2) Uani 1 4 d . . .
N2 N 0.1950(10) 0.2402(9) 0.4696(4) 0.0282(19) Uani 1 4 d . . .
N3 N -0.0233(10) 0.1776(9) 0.3852(4) 0.030(2) Uani 1 4 d . . .
N4 N 0.1864(11) 0.2509(9) 0.7925(4) 0.033(2) Uani 1 4 d . . .
C1 C 0.5127(13) 0.3437(12) 0.3716(6) 0.035(3) Uani 1 4 d . . .
C2 C 0.6564(12) 0.3913(10) 0.3963(6) 0.032(2) Uani 1 4 d . . .
C3 C 0.6979(12) 0.3985(11) 0.4585(6) 0.034(3) Uani 1 4 d . . .
C4 C 0.5911(12) 0.3634(10) 0.4985(6) 0.032(2) Uani 1 4 d . . .
C5 C 0.4474(12) 0.3170(11) 0.4699(5) 0.030(2) Uani 1 4 d . . .
C6 C 0.3200(12) 0.2794(10) 0.5066(5) 0.029(2) Uani 1 4 d . . .
C7 C 0.3232(13) 0.2818(11) 0.5698(6) 0.033(2) Uani 1 4 d . . .
C8 C 0.1872(13) 0.2468(11) 0.5956(6) 0.032(2) Uani 1 4 d . . .
C9 C 0.0575(12) 0.2053(9) 0.5546(6) 0.029(2) Uani 1 4 d . . .
C10 C 0.0612(13) 0.2032(10) 0.4925(5) 0.030(2) Uani 1 4 d . . .
C11 C -0.0576(12) 0.1607(10) 0.4434(6) 0.030(2) Uani 1 4 d . . .
C12 C -0.2002(13) 0.1033(11) 0.4529(6) 0.033(2) Uani 1 4 d . . .
C13 C -0.3028(13) 0.0648(12) 0.4041(7) 0.040(3) Uani 1 4 d . . .
C14 C -0.2688(13) 0.0833(12) 0.3445(6) 0.038(3) Uani 1 4 d . . .
C15 C -0.1223(13) 0.1379(11) 0.3376(6) 0.033(2) Uani 1 4 d . . .
C16 C 0.1865(12) 0.2507(11) 0.6633(6) 0.031(2) Uani 1 4 d . . .
C17 C 0.2864(13) 0.3251(11) 0.7018(6) 0.035(3) Uani 1 4 d . . .
C18 C 0.2855(13) 0.3248(11) 0.7652(6) 0.034(3) Uani 1 4 d . . .
C19 C 0.0894(11) 0.1787(11) 0.7556(5) 0.031(2) Uani 1 4 d . . .
C20 C 0.0813(13) 0.1750(11) 0.6925(6) 0.034(2) Uani 1 4 d . . .
C21 C 0.3235(18) 0.7218(17) 0.3132(8) 0.058(4) Uani 1 4 d . . .
H1 H 0.48747 0.33486 0.32796 0.0418 Uiso 1 4 calc R . .
H2 H 0.72736 0.41949 0.36941 0.0387 Uiso 1 4 calc R . .
H3 H 0.79946 0.42738 0.47491 0.0407 Uiso 1 4 calc R . .
H4 H 0.6146 0.37064 0.5423 0.0384 Uiso 1 4 calc R . .
H7 H 0.41555 0.30663 0.59584 0.0396 Uiso 1 4 calc R . .
H9 H -0.0342 0.17816 0.57069 0.0346 Uiso 1 4 calc R . .
H12 H -0.22424 0.09179 0.49387 0.0399 Uiso 1 4 calc R . .
H13 H -0.39777 0.02504 0.41077 0.0479 Uiso 1 4 calc R . .
H14 H -0.34109 0.06024 0.30946 0.0458 Uiso 1 4 calc R . .
H15 H -0.09404 0.14639 0.29711 0.0400 Uiso 1 4 calc R . .
H17 H 0.3576 0.37784 0.68448 0.0414 Uiso 1 4 calc R . .
H18 H 0.35599 0.37769 0.79034 0.0408 Uiso 1 4 calc R . .
H19 H 0.0208 0.12604 0.77444 0.0366 Uiso 1 4 calc R . .
H20 H 0.00721 0.12302 0.66857 0.0403 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
C C 0.0181 0.0091
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Br Br -0.6763 1.2805
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Co Co -2.3653 3.6143
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0492 0.0322
;
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
Br1 Co1 Br2 172.26(8) yes . . .
Br1 Co1 N1 94.4(3) yes . . .
Br1 Co1 N2 86.5(3) yes . . .
Br1 Co1 N3 84.2(3) yes . . .
Br1 Co1 N4 93.3(3) yes . . 4_554
Br2 Co1 N1 88.0(3) yes . . .
Br2 Co1 N2 86.6(3) yes . . .
Br2 Co1 N3 91.4(3) yes . . .
Br2 Co1 N4 93.5(3) yes . . 4_554
N1 Co1 N2 80.6(4) yes . . .
N1 Co1 N3 163.1(4) yes . . .
N1 Co1 N4 99.1(4) yes . . 4_554
N2 Co1 N3 82.5(4) yes . . .
N2 Co1 N4 179.7(4) yes . . 4_554
N3 Co1 N4 97.7(4) yes . . 4_554
Co1 N1 C1 126.9(8) yes . . .
Co1 N1 C5 113.6(8) yes . . .
C1 N1 C5 119.5(9) yes . . .
Co1 N2 C6 120.6(8) yes . . .
Co1 N2 C10 117.6(7) yes . . .
C6 N2 C10 121.6(10) yes . . .
Co1 N3 C11 112.6(7) yes . . .
Co1 N3 C15 127.4(8) yes . . .
C11 N3 C15 119.5(10) yes . . .
Co1 N4 C18 119.8(8) yes 4_555 . .
Co1 N4 C19 123.0(8) yes 4_555 . .
C18 N4 C19 117.2(10) yes . . .
N1 C1 C2 119.9(11) yes . . .
C1 C2 C3 120.9(11) yes . . .
C2 C3 C4 120.0(10) yes . . .
C3 C4 C5 115.6(11) yes . . .
N1 C5 C4 124.0(11) yes . . .
N1 C5 C6 114.3(9) yes . . .
C4 C5 C6 121.6(10) yes . . .
N2 C6 C5 110.8(10) yes . . .
N2 C6 C7 121.4(10) yes . . .
C5 C6 C7 127.8(9) yes . . .
C6 C7 C8 119.1(10) yes . . .
C7 C8 C9 117.5(11) yes . . .
C7 C8 C16 120.2(10) yes . . .
C9 C8 C16 122.2(10) yes . . .
C8 C9 C10 121.0(10) yes . . .
N2 C10 C9 119.3(9) yes . . .
N2 C10 C11 111.5(10) yes . . .
C9 C10 C11 129.2(11) yes . . .
N3 C11 C10 115.3(10) yes . . .
N3 C11 C12 119.9(10) yes . . .
C10 C11 C12 124.7(11) yes . . .
C11 C12 C13 120.4(12) yes . . .
C12 C13 C14 119.7(11) yes . . .
C13 C14 C15 117.5(11) yes . . .
N3 C15 C14 122.7(12) yes . . .
C8 C16 C17 122.7(11) yes . . .
C8 C16 C20 121.1(10) yes . . .
C17 C16 C20 116.2(11) yes . . .
C16 C17 C18 121.5(11) yes . . .
N4 C18 C17 121.7(10) yes . . .
N4 C19 C20 124.6(11) yes . . .
C16 C20 C19 118.8(10) yes . . .
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
Br1 Co1 2.746(2) yes . .
Br2 Co1 2.763(2) yes . .
Co1 N1 2.009(9) yes . .
Co1 N2 1.866(9) yes . .
Co1 N3 1.975(9) yes . .
Co1 N4 1.981(10) yes . 4_554
O1 C21 1.42(2) yes . .
N1 C1 1.345(16) yes . .
N1 C5 1.319(15) yes . .
N2 C6 1.322(13) yes . .
N2 C10 1.371(15) yes . .
N3 C11 1.351(16) yes . .
N3 C15 1.320(14) yes . .
N4 C18 1.360(16) yes . .
N4 C19 1.328(14) yes . .
C1 C2 1.379(15) yes . .
C2 C3 1.355(17) yes . .
C3 C4 1.400(17) yes . .
C4 C5 1.400(15) yes . .
C5 C6 1.495(16) yes . .
C6 C7 1.373(17) yes . .
C7 C8 1.414(17) yes . .
C8 C9 1.403(15) yes . .
C8 C16 1.476(17) yes . .
C9 C10 1.358(17) yes . .
C10 C11 1.450(15) yes . .
C11 C12 1.413(16) yes . .
C12 C13 1.352(17) yes . .
C13 C14 1.38(2) yes . .
C14 C15 1.416(17) yes . .
C16 C17 1.376(16) yes . .
C16 C20 1.428(17) yes . .
C17 C18 1.380(18) yes . .
C19 C20 1.367(17) yes . .
