Synthesis and characterization of a novel ring-like decamolybdate
Liu, Guang; Zhang, Shi-Wei; Tang, You-Qi; Journal of the Chemical Society, Dalton Transactions  (2002) 2036–; doi:10.1039/b108997h

data_7011198
_publ_section_title
;
 Synthesis and characterization of a novel ring-like decamolybdate
;
_journal_issue                   9
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2036
_journal_paper_doi               10.1039/b108997h
_journal_year                    2002
_chemical_formula_moiety         'C8 H72 Mo10 O66 Y2 '
_chemical_formula_sum            'C8 H72 Mo10 O66 Y2'
_chemical_formula_weight         2361.88
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 101.16(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.345(5)
_cell_length_b                   16.580(3)
_cell_length_c                   15.355(3)
_cell_measurement_reflns_used    34563
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.5
_cell_volume                     6081(2)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction
'teXsan for Windows version 1.06 (MSC, 1997-1999)'
_computing_publication_material
'teXsan for Windows version 1.06 (MSC, 1997-1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173.2
_diffrn_measured_fraction_theta_full 0.481
_diffrn_measured_fraction_theta_max 0.481
_diffrn_measurement_device       'Rigaku RAXIS-RAPID'
_diffrn_orient_matrix_UB_11      0.03012
_diffrn_orient_matrix_UB_12      -0.00666
_diffrn_orient_matrix_UB_13      -0.03541
_diffrn_orient_matrix_UB_21      -0.02627
_diffrn_orient_matrix_UB_22      -0.03177
_diffrn_orient_matrix_UB_23      -0.04542
_diffrn_orient_matrix_UB_31      -0.01247
_diffrn_orient_matrix_UB_32      0.05084
_diffrn_orient_matrix_UB_33      -0.03302
_diffrn_radiation_detector       'Imaging Plate'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0504
_diffrn_reflns_av_sigmaI/netI    0.0673
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6943
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.50
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.005
_exptl_absorpt_correction_T_max  1.222
_exptl_absorpt_correction_T_min  0.643
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.580
_exptl_crystal_density_meas      ?
_exptl_crystal_description       chip
_exptl_crystal_F_000             4584
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.165
_refine_diff_density_min         -0.942
_refine_diff_density_rms         0.175
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.953
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     420
_refine_ls_number_reflns         6943
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.953
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0350
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0400P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0772
_refine_ls_wR_factor_ref         0.0816
_reflns_number_gt                5052
_reflns_number_total             6943
_reflns_threshold_expression     I>2.00\s(I)
_cod_data_source_file            b108997h.txt
_cod_data_source_block           Mo10Y2-1_
_cod_original_sg_symbol_H-M      'C 2/c      '
_cod_original_formula_sum        'C8 H72 Mo10 O66 Y2 '
_cod_database_code               7011198