Three new compounds based on similar molybdenum‒vanadium clusters and several types of copper complexes
Xiao, Li-Na; Zhao, Chun-Xiang; Shi, Xiao-Ming; Zhang, Hao; Wu, Wen; Cui, Xiao-Bing; CrystEngComm 20 (2018) 969–977; doi:10.1039/c7ce01908d

data_7233967
_publ_section_title
;
 Three new compounds based on similar molybdenum--vanadium clusters and
 several types of copper complexes
;
_journal_coden_ASTM              CRECF4
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              969
_journal_page_last               977
_journal_paper_doi               10.1039/c7ce01908d
_journal_volume                  20
_journal_year                    2018
_chemical_formula_sum            'C60 H48 Cu5 Mo10 N16 O42 P V4'
_chemical_formula_weight         3176.97
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-10-30 deposited with the CCDC.
2018-01-26 downloaded from the CCDC.
;
_cell_angle_alpha                84.5780(10)
_cell_angle_beta                 89.7500(10)
_cell_angle_gamma                64.3910(10)
_cell_formula_units_Z            1
_cell_length_a                   12.9559(11)
_cell_length_b                   13.1179(11)
_cell_length_c                   13.9892(12)
_cell_measurement_reflns_used    6973
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.21
_cell_measurement_theta_min      2.29
_cell_volume                     2132.6(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.892
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0182
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.892
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12896
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.892
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.254
_diffrn_reflns_theta_min         1.731
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    3.166
_exptl_absorpt_correction_T_max  0.702
_exptl_absorpt_correction_T_min  0.613
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    2.474
_exptl_crystal_description       block
_exptl_crystal_F_000             1528
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.418
_refine_diff_density_min         -1.468
_refine_diff_density_rms         0.125
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     652
_refine_ls_number_reflns         9423
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0380
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0355P)^2^+6.9234P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0932
_refine_ls_wR_factor_ref         0.0993
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7692
_reflns_number_total             9423
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ce01908d2-2.cif
_cod_data_source_block           k1
_cod_database_code               7233967
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              99597