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_4519365
_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            'C12 H16 Co2 N2 O10'
_chemical_formula_weight         466.13
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                90.1180(10)
_cell_angle_beta                 99.3120(10)
_cell_angle_gamma                97.7560(10)
_cell_formula_units_Z            2
_cell_length_a                   7.7368(4)
_cell_length_b                   9.0843(5)
_cell_length_c                   11.3210(6)
_cell_measurement_reflns_used    5197
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.22
_cell_measurement_theta_min      2.87
_cell_volume                     777.78(7)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_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  0.0315
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11979
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.264
_diffrn_reflns_theta_min         2.872
_exptl_absorpt_coefficient_mu    2.194
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.990
_exptl_crystal_description       block
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.167
_exptl_crystal_size_min          0.114
_refine_diff_density_max         0.472
_refine_diff_density_min         -0.541
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         3845
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0309
_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^)+(0.0294P)^2^+0.4412P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0664
_refine_ls_wR_factor_ref         0.0737
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3121
_reflns_number_total             3853
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao1c05216_si_005.cif
_cod_data_source_block           04
_cod_database_code               4519365
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              72817
_shelx_hkl_checksum              15808