Weakening the Interchain Interactions in One Dimensional Cobalt(II) Coordination Polymers by Preventing Intermolecular Hydrogen Bonding
Michał Rams; Thomas Lohmiller; Michael Böhme; Aleksej Jochim; Magdalena Foltyn; Alexander Schnegg; Winfried Plass; Christian Näther; Inorganic Chemistry 62 (2023) 10420–10430; doi:10.1021/acs.inorgchem.3c01324

data_4350829
_publ_contact_author             'Christian N\"ather'
_publ_contact_author_email       cnaether@ac.uni-kiel.de
_publ_section_title
;
 Weakening the Interchain Interactions in One Dimensional Cobalt(II)
 Coordination Polymers by Preventing Intermolecular Hydrogen Bonding
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   26
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10420
_journal_page_last               10430
_journal_paper_doi               10.1021/acs.inorgchem.3c01324
_journal_volume                  62
_journal_year                    2023
_chemical_formula_sum            'C16 H18 Co N4 S2'
_chemical_formula_weight         389.39
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 101.986(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.8142(9)
_cell_length_b                   5.6945(2)
_cell_length_c                   18.2861(10)
_cell_measurement_reflns_used    5411
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.002
_cell_measurement_theta_min      2.277
_cell_volume                     1712.69(15)
_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    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.990
_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  0.0275
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            5411
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.002
_diffrn_reflns_theta_min         2.277
_exptl_absorpt_coefficient_mu    1.249
_exptl_absorpt_correction_T_max  0.8560
_exptl_absorpt_correction_T_min  0.7660
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-Red and X-Shape (STOE, 2008)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_description       block
_exptl_crystal_F_000             804
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.504
_refine_diff_density_min         -0.405
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       0.0044(12)
_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   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     108
_refine_ls_number_reflns         1856
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0363
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0724P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0972
_refine_ls_wR_factor_ref         0.1017
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1574
_reflns_number_total             1856
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            aj2468a.cif
_cod_data_source_block           aj2468a
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4350829
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              90103
_shelx_hkl_checksum              90923