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_7057848
_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         'C45 H54 Fe0.50 Mo18 N15 Na0.50 O79.50 P6 Sr'
_chemical_formula_sum            'C45 H54 Fe0.5 Mo18 N15 Na0.5 O79.5 P6 Sr'
_chemical_formula_weight         4116.81
_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_creation_method           SHELXL-97
_audit_update_record
;
2018-08-27 deposited with the CCDC.
2018-10-23 downloaded from the CCDC.
;
_cell_angle_alpha                87.3040(10)
_cell_angle_beta                 74.4080(10)
_cell_angle_gamma                66.1520(10)
_cell_formula_units_Z            2
_cell_length_a                   15.2720(4)
_cell_length_b                   16.6739(4)
_cell_length_c                   23.3482(6)
_cell_measurement_reflns_used    18296
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.00
_cell_measurement_theta_min      2.01
_cell_volume                     5224.9(2)
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_av_sigmaI/netI    0.0518
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            48435
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    2.867
_exptl_absorpt_correction_T_max  0.7625
_exptl_absorpt_correction_T_min  0.5979
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.617
_exptl_crystal_density_meas      0
_exptl_crystal_description       block
_exptl_crystal_F_000             3935
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.243
_refine_diff_density_min         -1.514
_refine_diff_density_rms         0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1516
_refine_ls_number_reflns         18296
_refine_ls_number_restraints     156
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0421
_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^)+(0.0368P)^2^+38.9712P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0986
_refine_ls_wR_factor_ref         0.1070
_reflns_number_gt                14671
_reflns_number_total             18296
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8nj04375b2.cif
_cod_data_source_block           150321a_0m
_cod_depositor_comments
'Adding full bibliography for 7057847--7057848.cif.'
_cod_original_formula_sum        'C45 H54 Fe0.50 Mo18 N15 Na0.50 O79.50 P6 Sr'
_cod_database_code               7057848