Construction of Pyrazine-Appended 1D and 3D Cobalt(II) Succinate Coordination Polymers: Influence of Solvent on Architectures and Applications in Gas Adsorption and NAC Detection.
D'souza, Luann R.; Harmalkar, Nikita N.; Harmalkar, Sarvesh S.; Tayade, Sakharam B.; Dhuri, Sunder N.; ACS omega 7 (2022) 5698–5712; doi:10.1021/acsomega.1c05216

data_4519361
_publ_section_title
;
 Construction of Pyrazine-Appended 1D and 3D Cobalt(II) Succinate
 Coordination Polymers: Influence of Solvent on Architectures and
 Applications in Gas Adsorption and NAC Detection.
;
_journal_issue                   7
_journal_name_full               'ACS omega'
_journal_page_first              5698
_journal_page_last               5712
_journal_paper_doi               10.1021/acsomega.1c05216
_journal_volume                  7
_journal_year                    2022
_chemical_formula_sum            'C6 H6 Co N2 O4'
_chemical_formula_weight         229.06
_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   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90.5280(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.1608(5)
_cell_length_b                   7.5544(3)
_cell_length_c                   8.6393(4)
_cell_measurement_reflns_used    9903
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.36
_cell_volume                     793.64(6)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 Quest Eco'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_av_unetI/netI     0.0088
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            12721
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.285
_diffrn_reflns_theta_min         3.175
_exptl_absorpt_coefficient_mu    2.143
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.917
_exptl_crystal_description       plate
_exptl_crystal_F_000             460
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   0.7457
_exptl_transmission_factor_min   0.6101
_refine_diff_density_max         0.403
_refine_diff_density_min         -0.551
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.224
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     61
_refine_ls_number_reflns         979
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.224
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0298
_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^)+(0.0310P)^2^+2.6596P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0817
_refine_ls_wR_factor_ref         0.0822
_reflns_Friedel_coverage         0.000
_reflns_number_gt                949
_reflns_number_total             979
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao1c05216_si_006.cif
_cod_data_source_block           05
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4519361
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              27676
_shelx_hkl_checksum              94060