Self-assembled nickel(II)-centered metal-organic square grid complexes for CO<sub>2</sub> sensing.
Sooraj, M.; Jayakrishnan, R.; Manoj, E.; Dalton transactions (Cambridge, England : 2003) 54 (2025) 6922–6934; doi:10.1039/d5dt00464k

data_7718492
_publ_section_title
;
 Self-assembled nickel(II)-centered metal-organic square grid complexes
 for CO<sub>2</sub> sensing.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6922
_journal_page_last               6934
_journal_paper_doi               10.1039/d5dt00464k
_journal_volume                  54
_journal_year                    2025
_chemical_formula_sum            'C100 H72 N24 Ni4 S4'
_chemical_formula_weight         1972.89
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'I 2y'
_space_group_name_H-M_alt        'I 1 2 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-06-08 deposited with the CCDC.	2025-03-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.536(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   18.1752(16)
_cell_length_b                   15.9826(16)
_cell_length_c                   19.995(2)
_cell_measurement_reflns_used    9847
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      68.51
_cell_measurement_theta_min      3.33
_cell_volume                     5806.2(10)
_computing_cell_refinement       'APEX3/SAINT (Bruker, 2016)'
_computing_data_collection       'APEX3(Bruker, 2016)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2016)'
_computing_molecular_graphics
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type
'Bruker D8 VENTURE diffractometer with PHOTON II detector'
_diffrn_measurement_method       '\w and \f scan'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0982
_diffrn_reflns_av_unetI/netI     0.0678
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            54924
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.901
_diffrn_reflns_theta_min         3.243
_diffrn_source                   'micro-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.795
_exptl_absorpt_correction_T_max  0.753
_exptl_absorpt_correction_T_min  0.437
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker 2016'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.128
_exptl_crystal_description       block
_exptl_crystal_F_000             2032
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.255
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.046
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.27(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     548
_refine_ls_number_reflns         10472
_refine_ls_number_restraints     187
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.1070
_refine_ls_R_factor_gt           0.0672
_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^)+(0.1317P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1979
_refine_ls_wR_factor_ref         0.2372
_reflns_Friedel_coverage         0.883
_reflns_Friedel_fraction_full    0.959
_reflns_Friedel_fraction_max     0.948
_reflns_number_gt                5739
_reflns_number_total             10472
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt00464k2.cif
_cod_data_source_block           smc3_sq
_cod_depositor_comments
'Adding full bibliography for 7718492--7718493.cif.'
_cod_original_sg_symbol_H-M      'I 2'
_cod_database_code               7718492
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.787
_shelx_estimated_absorpt_t_max   0.932
_shelx_res_checksum              47277
_shelx_hkl_checksum              85494
_shelx_fab_checksum              91435