Assembly of a coordination polymer with sulphate-capped pentamolybdate units and copper: synthesis, structure, magnetic and catalytic studies
Gupta, Yesleen; Zaidi, Zakiullah; Mehta, Sakshi; Chandewar, Pranay R.; Kumar, Nikhil; Paul, Avijit K.; Shee, Debaprasad; Mondal, Abhishake; Sorokhaibam, Laxmi Gayatri; Banerjee, Abhishek; Dalton Transactions  (2022) –; doi:10.1039/D2DT00816E

data_7710131
_publ_section_title
;
 Assembly of a coordination polymer with sulphate-capped pentamolybdate
 units and copper: synthesis, structure, magnetic and catalytic studies
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00816E
_journal_year                    2022
_chemical_formula_sum            'C84 H98 Cu4 Mo10 N18 O50 S4'
_chemical_formula_weight         3501.60
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-04-07 deposited with the CCDC.	2022-04-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.719(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.1128(7)
_cell_length_b                   12.9136(3)
_cell_length_c                   38.9016(9)
_cell_measurement_reflns_used    74059
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      64.45
_cell_measurement_theta_min      3.33
_cell_volume                     11605.7(5)
_computing_cell_refinement       X-area
_computing_data_collection       X-area
_computing_data_reduction        X-area
_computing_molecular_graphics    Mercury
_computing_publication_material  enCIFer
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    ShelxS
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, \w scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34143
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            59512
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        49.999
_diffrn_reflns_theta_max         49.999
_diffrn_reflns_theta_min         3.329
_diffrn_source                   'Metaljet D2'
_exptl_absorpt_coefficient_mu    10.631
_exptl_absorpt_correction_T_max  0.676
_exptl_absorpt_correction_T_min  0.416
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.004
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             6912
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.073
_exptl_crystal_size_min          0.040
_refine_diff_density_max         2.741
_refine_diff_density_min         -1.530
_refine_diff_density_rms         0.189
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1539
_refine_ls_number_reflns         17604
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_gt           0.0502
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1098P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1386
_refine_ls_wR_factor_ref         0.1438
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14748
_reflns_number_total             17604
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt00816e2.cif
_cod_data_source_block           shelx
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7710131
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.416
_shelx_estimated_absorpt_t_max   0.676
_shelx_res_checksum              62402
_shelx_hkl_checksum              46003