Assembling [M(P4Mo6)2] (M = Na, Mn, Na/Cu) dimeric clusters via transition metal/sodium ions into 0D to 3D phosphomolybdates
Li, Wei; Zhu, Jian-Nan; Shen, Nan-Nan; Xiong, Wei-Wei; Huang, Xiao-Ying; CrystEngComm 21 (2019) 971–; doi:10.1039/C8CE01866A

data_7232174
_publ_section_title
;
 Assembling [M(P4Mo6)2] (M = Na, Mn, Na/Cu) dimeric clusters via
 transition metal/sodium ions into 0D to 3D phosphomolybdates
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              971
_journal_paper_doi               10.1039/C8CE01866A
_journal_volume                  21
_journal_year                    2019
_chemical_formula_sum            'C13 H80.5 Cu0.25 Mo12 N6.5 Na4.75 O70 P8'
_chemical_formula_weight         2972.46
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-12-04 deposited with the CCDC.
2018-12-26 downloaded from the CCDC.
;
_cell_angle_alpha                99.302(3)
_cell_angle_beta                 90.283(3)
_cell_angle_gamma                103.365(3)
_cell_formula_units_Z            2
_cell_length_a                   13.262(3)
_cell_length_b                   13.360(3)
_cell_length_c                   22.492(5)
_cell_measurement_reflns_used    1756
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      20.7275
_cell_measurement_theta_min      2.219
_cell_volume                     3822.5(15)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  Bruker
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1511
_diffrn_reflns_av_unetI/netI     0.1970
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            37905
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         0.918
_exptl_absorpt_coefficient_mu    2.288
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.583
_exptl_crystal_description       flake
_exptl_crystal_F_000             2895
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   0.848
_exptl_transmission_factor_min   0.700
_refine_diff_density_max         1.833
_refine_diff_density_min         -1.530
_refine_diff_density_rms         0.260
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1112
_refine_ls_number_reflns         13489
_refine_ls_number_restraints     586
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1819
_refine_ls_R_factor_gt           0.0743
_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^)+70.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1256
_refine_ls_wR_factor_ref         0.1577
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6380
_reflns_number_total             13489
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce01866a2.cif
_cod_data_source_block           x_CCDC3
_cod_depositor_comments
'Adding full bibliography for 7232169--7232174.cif.'
_cod_original_cell_volume        3822.5(13)
_cod_original_formula_sum        'C13 H80.50 Cu0.25 Mo12 N6.50 Na4.75 O70 P8'
_cod_database_code               7232174
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              56629