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_7706290
_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            'C23.33 H18 Br4 Co N6.67 S2'
_chemical_formula_weight         834.47
_chemical_properties_physical    Air-sensitive,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   geom
_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                 97.025(2)
_cell_angle_gamma                90
_cell_formula_units_Z            6
_cell_length_a                   11.1577(3)
_cell_length_b                   15.6772(3)
_cell_length_c                   25.9700(7)
_cell_measurement_reflns_used    40698
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.004
_cell_measurement_theta_min      1.520
_cell_volume                     4508.61(19)
_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)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0818
_diffrn_reflns_av_unetI/netI     0.0406
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            40698
_diffrn_reflns_point_group_measured_fraction_full 0.991
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.004
_diffrn_reflns_theta_min         1.520
_exptl_absorpt_coefficient_mu    6.053
_exptl_absorpt_correction_T_max  0.4732
_exptl_absorpt_correction_T_min  0.1395
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-Red and X-Shape (STOE, 2008)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.844
_exptl_crystal_description       plate
_exptl_crystal_F_000             2422
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: acetonitrile'
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.186
_refine_diff_density_min         -0.915
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       0.0035(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     504
_refine_ls_number_reflns         8801
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0480
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0585P)^2^+6.1916P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1235
_refine_ls_wR_factor_ref         0.1298
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7543
_reflns_number_total             8801
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt03227a2.cif
_cod_data_source_block           aj2543
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7706290
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              93392
_shelx_fab_checksum              72624