An unprecedented organic-inorganic hybrid based on the first {Nb10V4O40(OH)2}^12-^ clusters and copper cations
Peng Huang; Chao Qin; Xin-Long Wang; Chun-Yi Sun; Guang-Sheng Yang; Kui-Zhan Shao; Yan-Qing Jiao; Kun Zhou; Zhong-Min Su; Chem.Commun. 48 (2011) 103–; doi:10.1039/c1cc15684e

data_7107117
_publ_section_title
;
 An unprecedented organic-inorganic hybrid based on the first
 {Nb10V4O40(OH)2}^12-^ clusters and copper cations
;
_journal_name_full               Chem.Commun.
_journal_page_first              103
_journal_paper_doi               10.1039/c1cc15684e
_journal_volume                  48
_journal_year                    2011
_chemical_formula_moiety         'C144 H150 Cu12 N24 Nb20 O103 V8'
_chemical_formula_sum            'C144 H150 Cu12 N24 Nb20 O103 V8'
_chemical_formula_weight         6893.08
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_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
_cell_angle_alpha                111.366(2)
_cell_angle_beta                 108.417(2)
_cell_angle_gamma                93.655(2)
_cell_formula_units_Z            1
_cell_length_a                   18.429(5)
_cell_length_b                   18.778(2)
_cell_length_c                   23.173(3)
_cell_measurement_reflns_used    21366
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.00
_cell_measurement_theta_min      1.21
_cell_volume                     6939(2)
_computing_cell_refinement       'SMART (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97(Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       '\w 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  0.0399
_diffrn_reflns_av_sigmaI/netI    0.0990
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            31850
_diffrn_reflns_theta_full        24.00
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         1.21
_exptl_absorpt_coefficient_mu    2.017
_exptl_absorpt_correction_T_max  0.600
_exptl_absorpt_correction_T_min  0.500
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3358
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.25
_refine_diff_density_max         2.358
_refine_diff_density_min         -1.034
_refine_diff_density_rms         0.264
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     753
_refine_ls_number_reflns         21366
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.1577
_refine_ls_R_factor_gt           0.0933
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1877P)^2^+42.6636P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2629
_refine_ls_wR_factor_ref         0.3204
_reflns_number_gt                11843
_reflns_number_total             21366
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc15684e.txt
_cod_data_source_block           mm
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               7107117