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_7718493
_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_moiety         'C100 H76 N24 Ni4 S4, 4(Cl) [+ solvent]'
_chemical_formula_sum            'C100 H76 Cl4 N24 Ni4 S4'
_chemical_formula_weight         2118.72
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 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                 95.040(17)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.272(12)
_cell_length_b                   15.952(7)
_cell_length_c                   26.734(13)
_cell_measurement_reflns_used    6563
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.04
_cell_measurement_theta_min      2.81
_cell_volume                     10736(9)
_computing_cell_refinement       'APEX3/SAINT (Bruker, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2016)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type
'Bruker D8 VENTURE diffractometer with PHOTON II detector'
_diffrn_measurement_method       '\w and \f scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.3575
_diffrn_reflns_av_unetI/netI     0.1984
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            90674
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        23.418
_diffrn_reflns_theta_max         23.418
_diffrn_reflns_theta_min         2.554
_exptl_absorpt_coefficient_mu    0.924
_exptl_absorpt_correction_T_max  0.7445
_exptl_absorpt_correction_T_min  0.3985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_description       block
_exptl_crystal_F_000             4352
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.129
_exptl_crystal_size_min          0.051
_refine_diff_density_max         1.198
_refine_diff_density_min         -0.936
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1225
_refine_ls_number_reflns         15485
_refine_ls_number_restraints     574
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.2624
_refine_ls_R_factor_gt           0.1444
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1914P)^2^+152.0948P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3672
_refine_ls_wR_factor_ref         0.4494
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6529
_reflns_number_total             15485
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt00464k2.cif
_cod_data_source_block           SMC-43-R-SQ
_cod_depositor_comments
'Adding full bibliography for 7718492--7718493.cif.'
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_database_code               7718493
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.744
_shelx_estimated_absorpt_t_max   0.954
_shelx_res_checksum              19451
_shelx_hkl_checksum              91373
_shelx_fab_checksum              61258