Coordinatively unsaturated 5-nitroisophthalate based cobalt(ii) coordination polymers: efficient catalytic CO2 fixation and Hantzsch condensation
Sahoo, Subham; Patra, Rajesh; Sarma, Debajit; CrystEngComm 26 (2024) 2421–2432; doi:10.1039/D4CE00102H

data_7248365
_publ_section_title
;
 Coordinatively unsaturated 5-nitroisophthalate based cobalt(ii)
 coordination polymers: efficient catalytic CO2 fixation and Hantzsch
 condensation
;
_journal_issue                   18
_journal_name_full               CrystEngComm
_journal_page_first              2421
_journal_page_last               2432
_journal_paper_doi               10.1039/D4CE00102H
_journal_volume                  26
_journal_year                    2024
_chemical_formula_sum            'C20 H19 Co N7 O9'
_chemical_formula_weight         560.35
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-01-16 deposited with the CCDC.	2024-04-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.330(5)
_cell_length_b                   15.692(7)
_cell_length_c                   25.450(11)
_cell_measurement_reflns_used    4380
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      26.020
_cell_measurement_theta_min      2.357
_cell_volume                     4525(3)
_computing_cell_refinement       'SAINT V8.37A (Bruker, 2016)'
_computing_data_collection       'Apex4 v2022 (Bruker, 2022)'
_computing_data_reduction        'SAINT V8.37A (Bruker, 2016)'
_computing_molecular_graphics    'Ortep-3 for windows (Farrugia, 1999)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker D8 Quest PHOTON II diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0710
_diffrn_reflns_av_unetI/netI     0.0469
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.986
_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       31
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            61420
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.020
_diffrn_reflns_theta_min         2.357
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.828
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_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2296
_exptl_crystal_size_max          0.521
_exptl_crystal_size_mid          0.422
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
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_refine_ls_number_reflns         4380
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.400
_refine_ls_R_factor_all          0.1293
_refine_ls_R_factor_gt           0.1105
_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^)+50.3447P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1952
_refine_ls_wR_factor_ref         0.2039
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3774
_reflns_number_total             4380
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce00102h2.cif
_cod_data_source_block           SSICG-6
_cod_depositor_comments
'Adding full bibliography for 7248365--7248366.cif.'
_cod_original_cell_volume        4525(4)
_cod_database_code               7248365
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.672
_shelx_estimated_absorpt_t_max   0.763
_shelx_res_checksum              91383