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_7232169
_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            'C24 H91 Mo12 N12 Na O66 P8'
_chemical_formula_weight         3026.11
_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   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-10-30 deposited with the CCDC.
2018-12-26 downloaded from the CCDC.
;
_cell_angle_alpha                114.779(15)
_cell_angle_beta                 99.377(9)
_cell_angle_gamma                100.412(12)
_cell_formula_units_Z            1
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_cell_length_b                   13.295(3)
_cell_length_c                   13.5974(12)
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_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.6810
_cell_measurement_theta_min      3.5780
_cell_volume                     1959.7(6)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.832
_diffrn_measurement_device_type  Xcalibur
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0900
_diffrn_reflns_av_unetI/netI     0.1587
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.832
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
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_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19769
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.832
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_diffrn_reflns_theta_max         28.439
_diffrn_reflns_theta_min         3.295
_exptl_absorpt_coefficient_mu    2.149
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94029
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            flake
_exptl_crystal_density_diffrn    2.564
_exptl_crystal_description       Orange
_exptl_crystal_F_000             1482
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   0.898
_exptl_transmission_factor_min   0.741
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_refine_ls_extinction_method     none
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_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.1233
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_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^)+(0.0200P)^2^+4.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0968
_refine_ls_wR_factor_ref         0.1329
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4951
_reflns_number_total             8215
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce01866a2.cif
_cod_data_source_block           x
_cod_depositor_comments
'Adding full bibliography for 7232169--7232174.cif.'
_cod_original_cell_volume        1959.7(5)
_cod_database_code               7232169
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              89103