Thermodynamically metastable chain and stable layered Co(NCS)<sub>2</sub> coordination polymers: thermodynamic relations and magnetic properties.
Jochim, Aleksej; Rams, Michał; Böhme, Michael; Ceglarska, Magdalena; Plass, Winfried; Näther, Christian; Dalton transactions (Cambridge, England : 2003) 49 (2020) 15310–15322; doi:10.1039/d0dt03227a

data_7706291
_publ_section_title
;
 Thermodynamically metastable chain and stable layered Co(NCS)<sub>2</sub>
 coordination polymers: thermodynamic relations and magnetic properties.
;
_journal_issue                   43
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15310
_journal_page_last               15322
_journal_paper_doi               10.1039/d0dt03227a
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C12 H12 Br2 Co N4 O2 S2'
_chemical_formula_weight         527.13
_chemical_properties_physical    Heat-sensitive
_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   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-08-11 deposited with the CCDC.	2020-10-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.444(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.6039(3)
_cell_length_b                   12.2963(5)
_cell_length_c                   7.5145(4)
_cell_measurement_reflns_used    14685
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      28.288
_cell_measurement_theta_min      2.037
_cell_volume                     923.93(7)
_computing_cell_refinement       'X-AREA (STOE, 2008)'
_computing_data_collection       'X-AREA (STOE, 2008)'
_computing_data_reduction        'X-AREA (STOE, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'STOE IPDS-2'
_diffrn_measurement_method       'Omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_av_unetI/netI     0.0226
_diffrn_reflns_Laue_measured_fraction_full 0.996
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_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
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_diffrn_reflns_limit_k_min       -16
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_diffrn_reflns_number            14685
_diffrn_reflns_point_group_measured_fraction_full 0.996
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.288
_diffrn_reflns_theta_min         2.037
_exptl_absorpt_coefficient_mu    5.490
_exptl_absorpt_correction_T_max  0.3312
_exptl_absorpt_correction_T_min  0.1700
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-Shape and X-Red 32 (STOE, 2008)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.895
_exptl_crystal_description       block
_exptl_crystal_F_000             514
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: water/diethylether'
_exptl_crystal_size_max          0.20
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_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.885
_refine_diff_density_min         -0.681
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         2278
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.171
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0419
_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/[\s^2^(Fo^2^)+(0.0241P)^2^+3.2127P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1040
_refine_ls_wR_factor_ref         0.1056
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2100
_reflns_number_total             2278
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt03227a2.cif
_cod_data_source_block           ss2702
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7706291
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              89520