Tetranuclear thiocyanato-bridged copper(I) catalyst for the hydrogenation of Carbon Dioxide to formate under mild conditions
Trivedi, Manoj; Sharma, Sahil; Sharma, Raj Kishore; Kumar, Girijesh; Rath, Nigam; New Journal of Chemistry 49 (2025) 11607–11613; doi:10.1039/D5NJ01727K

data_7063846
_publ_section_title
;
 Tetranuclear thiocyanato-bridged copper(I) catalyst for the hydrogenation
 of Carbon Dioxide to formate under mild conditions
;
_journal_issue                   27
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              11607
_journal_page_last               11613
_journal_paper_doi               10.1039/D5NJ01727K
_journal_volume                  49
_journal_year                    2025
_chemical_formula_moiety         'C52 H88 Cu4 N4 P4 S4'
_chemical_formula_sum            'C52 H88 Cu4 N4 P4 S4'
_chemical_formula_weight         1275.58
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/1
_audit_update_record
;
2025-04-16 deposited with the CCDC.	2025-06-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.88(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.043(2)
_cell_length_b                   16.059(3)
_cell_length_c                   16.711(3)
_cell_measurement_reflns_used    4520
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.6740
_cell_measurement_theta_min      3.5300
_cell_volume                     3092.6(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT, SADABS and XPREP'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2488
_diffrn_reflns_av_unetI/netI     0.1962
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            30614
_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         26.372
_diffrn_reflns_theta_min         3.535
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.631
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.38167
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
; 
CrysAlisPro 1.171.43.106a (Rigaku Oxford Diffraction, 2024) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_description       rod
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.569
_refine_diff_density_min         -0.709
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         6289
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.972
_refine_ls_R_factor_all          0.2113
_refine_ls_R_factor_gt           0.0782
_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^)+(0.0845P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1705
_refine_ls_wR_factor_ref         0.2299
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2475
_reflns_number_total             6289
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nj01727k2.cif
_cod_data_source_block           Complex_1
_cod_original_cell_volume        3092.7(12)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7063846
_shelx_shelxl_version_number     2019/1
_shelx_estimated_absorpt_t_min   0.686
_shelx_estimated_absorpt_t_max   0.854
_shelx_res_checksum              32689