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_7014641
_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         'C54 H61 Cu4 Mo8 N27 O26'
_chemical_formula_sum            'C54 H61 Cu4 Mo8 N27 O26'
_chemical_formula_weight         2525.98
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.573(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.5986(4)
_cell_length_b                   23.7671(6)
_cell_length_c                   23.6160(6)
_cell_measurement_reflns_used    13590
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      67.3
_cell_measurement_theta_min      4.2
_cell_volume                     7632.3(4)
_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_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0874
_diffrn_reflns_av_sigmaI/netI    0.0515
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            78037
_diffrn_reflns_theta_full        67.35
_diffrn_reflns_theta_max         67.35
_diffrn_reflns_theta_min         4.18
_exptl_absorpt_coefficient_mu    12.376
_exptl_absorpt_correction_T_max  0.358
_exptl_absorpt_correction_T_min  0.187
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.198
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4936
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.303
_refine_diff_density_min         -1.184
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1118
_refine_ls_number_reflns         13590
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0904
_refine_ls_R_factor_gt           0.0543
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0746P)^2^+34.5200P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1321
_refine_ls_wR_factor_ref         0.1543
_reflns_number_gt                9260
_reflns_number_total             13590
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            C0DT01024C.TXT
_cod_data_source_block           3
_cod_original_sg_symbol_Hall     '-P 2yn '
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7014641