Long rigid ligand induced basket-type phosphomolybdate photo-/electro-catalytic materials
Meng, Fan-xue; Lv, Jing-hua; Yu, Kai; Zhang, Mao-lin; Wang, Kun-peng; Zhou, Bai-bin; New Journal of Chemistry 42 (2018) 19528–; doi:10.1039/C8NJ04375B

data_7057847
_publ_section_title
;
 Long rigid ligand induced basket-type phosphomolybdate
 photo-/electro-catalytic materials
;
_journal_issue                   24
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              19528
_journal_paper_doi               10.1039/C8NJ04375B
_journal_volume                  42
_journal_year                    2018
_chemical_formula_moiety         'C48 H56 As6 Cu4 Mo36 N32 Na2 O128'
_chemical_formula_sum            'C48 H56 As6 Cu4 Mo36 N32 Na2 O128'
_chemical_formula_weight         7332.80
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc1n2r7q
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-12-11 deposited with the CCDC.
2018-10-23 downloaded from the CCDC.
;
_cell_angle_alpha                80.9942(9)
_cell_angle_beta                 83.7204(10)
_cell_angle_gamma                75.2446(9)
_cell_formula_units_Z            1
_cell_length_a                   15.0907(9)
_cell_length_b                   15.2326(9)
_cell_length_c                   18.8918(11)
_cell_measurement_reflns_used    12548
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.73
_cell_measurement_theta_min      1.32
_cell_volume                     4136.7(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker Smart APEX CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71000
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_av_sigmaI/netI    0.0588
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            20726
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.39
_exptl_absorpt_coefficient_mu    4.401
_exptl_absorpt_correction_T_max  0.495
_exptl_absorpt_correction_T_min  0.477
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    2.944
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3440
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         5.020
_refine_diff_density_min         -3.119
_refine_diff_density_rms         0.317
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1138
_refine_ls_number_reflns         14415
_refine_ls_number_restraints     811
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0820
_refine_ls_R_factor_gt           0.0757
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1042P)^2^+104.5230P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1037
_refine_ls_wR_factor_ref         0.1251
_reflns_number_gt                10357
_reflns_number_total             14415
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8nj04375b2.cif
_cod_data_source_block           p
_cod_depositor_comments
;
Adding full bibliography for 7057847--7057848.cif.

2023-11-21
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C24 H28 As3 Cu2 Mo18 N16 Na O64'
_cod_original_formula_weight         3666.40
_cod_original_formula_moiety         'C24 H28 As3 Cu2 Mo18 N16 Na O64'
_cod_original_formula_units_Z            2
_cod_database_code               7057847