Inorganic-organic hybrid compounds based on octamolybdates and metal-organic fragments with flexible multidentate ligand: syntheses, structures and characterization.
Liu, Hai-Yan; Wu, Hua; Ma, Jian-Fang; Liu, Ying-Ying; Yang, Jin; Ma, Ji-Cheng; Dalton transactions (Cambridge, England : 2003) 40 (2011) 602–613; doi:10.1039/c0dt01024c

data_7014639
_publ_section_title
;
 Inorganic-organic hybrid compounds based on octamolybdates and
 metal-organic fragments with flexible multidentate ligand: syntheses,
 structures and characterization.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              602
_journal_page_last               613
_journal_paper_doi               10.1039/c0dt01024c
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C36 H50 Cu2 Mo8 N18 O30'
_chemical_formula_sum            'C36 H50 Cu2 Mo8 N18 O30'
_chemical_formula_weight         2109.54
_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                102.700(8)
_cell_angle_beta                 105.272(9)
_cell_angle_gamma                91.721(7)
_cell_formula_units_Z            1
_cell_length_a                   10.9897(10)
_cell_length_b                   11.2381(9)
_cell_length_c                   12.9222(15)
_cell_measurement_reflns_used    5843
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      2.8
_cell_volume                     1495.3(3)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       '\w scan'
_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  0.0471
_diffrn_reflns_av_sigmaI/netI    0.1758
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10117
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         2.79
_exptl_absorpt_coefficient_mu    2.416
_exptl_absorpt_correction_T_max  0.83
_exptl_absorpt_correction_T_min  0.76
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.343
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1026
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.660
_refine_diff_density_min         -0.760
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.710
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         5843
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      0.710
_refine_ls_R_factor_all          0.1056
_refine_ls_R_factor_gt           0.0396
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0252P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0677
_refine_ls_wR_factor_ref         0.0744
_reflns_number_gt                2632
_reflns_number_total             5843
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            C0DT01024C.TXT
_cod_data_source_block           1
_cod_original_sg_symbol_Hall     '-P 1 '
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               7014639