Two novel organic-inorganic hybrid molybdenum(v) cobalt/nickel phosphate compounds based on isolated nanosized Mo/Co(Ni)/P cluster wheels
Hao Miao; Hong-Xiang Wan; Ming Liu; Yu Zhang; Xiao Xu; Wei-Wei Ju; Dun-ru Zhu; Yan Xu; Journal of Materials Chemistry C 2 (2014) 6554–6560; doi:10.1039/C4TC00944D

data_7233821
_publ_section_title
;
 Two novel organic-inorganic hybrid molybdenum(v) cobalt/nickel phosphate
 compounds based on isolated nanosized Mo/Co(Ni)/P cluster wheels
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              6554
_journal_page_last               6560
_journal_paper_doi               10.1039/C4TC00944D
_journal_volume                  2
_journal_year                    2014
_chemical_formula_sum            'C76 H127 Co17 Mo16 N18 O132 P24'
_chemical_formula_weight         6685.09
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 126.7600(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   29.724(4)
_cell_length_b                   24.623(3)
_cell_length_c                   20.687(3)
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.45
_cell_measurement_theta_min      2.22
_cell_volume                     12130(3)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Apex2 CCD'
_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  0.0621
_diffrn_reflns_av_sigmaI/netI    0.0622
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            43123
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.23
_exptl_absorpt_coefficient_mu    2.170
_exptl_absorpt_correction_T_max  0.7807
_exptl_absorpt_correction_T_min  0.7228
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.830
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6512
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         3.984
_refine_diff_density_min         -2.180
_refine_diff_density_rms         0.241
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     786
_refine_ls_number_reflns         10963
_refine_ls_number_restraints     340
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.1100
_refine_ls_R_factor_gt           0.0695
_refine_ls_shift/su_max          0.038
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1611P)^2^+4.3103P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2152
_refine_ls_wR_factor_ref         0.2403
_reflns_number_gt                7250
_reflns_number_total             10963
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1000001.cif
_cod_data_source_block           PCOD1000001
_cod_original_cell_volume        12130(2)
_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               7233821