Functionalized Pentamolybdodiphosphate-Based Inorganic-Organic Hybrids: Synthesis, Structure, and Properties
Xiao-Min Li; Ya-Guang Chen; Chunnian Su; Shi Zhou; Qun Tang; Tian Shi; Inorganic Chemistry 52 (2013) 11422–11427; doi:10.1021/ic401726a

data_4336265
_publ_section_title
;
 Functionalized Pentamolybdodiphosphate-Based Inorganic-Organic Hybrids:
 Synthesis, Structure, and Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11422
_journal_page_last               11427
_journal_paper_doi               10.1021/ic401726a
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C36 H47 Co1.5 Mo5 N6 O37 P2'
_chemical_formula_weight         1785.83
_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                74.508(5)
_cell_angle_beta                 86.133(5)
_cell_angle_gamma                76.031(5)
_cell_formula_units_Z            2
_cell_length_a                   12.476(5)
_cell_length_b                   12.715(5)
_cell_length_c                   20.931(5)
_cell_measurement_reflns_used    4500
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      3
_cell_volume                     3105.1(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0645
_diffrn_reflns_av_sigmaI/netI    0.1538
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            16710
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.96
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.520
_exptl_absorpt_correction_T_max  0.846
_exptl_absorpt_correction_T_min  0.833
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            brown-red
_exptl_crystal_density_diffrn    1.910
_exptl_crystal_description       block
_exptl_crystal_F_000             1763
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.11
_refine_diff_density_max         2.039
_refine_diff_density_min         -0.966
_refine_diff_density_rms         0.211
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     784
_refine_ls_number_reflns         11197
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.1508
_refine_ls_R_factor_gt           0.0740
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0904P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1788
_refine_ls_wR_factor_ref         0.2045
_reflns_number_gt                6167
_reflns_number_total             11197
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic401726a_si_003.cif
_cod_data_source_block           l8
_cod_original_formula_sum        'C36 H47 Co1.50 Mo5 N6 O37 P2'
_cod_database_code               4336265