Cupric Decamolybdodivanadophosphate. A Coordination Polymer Heterogeneous Catalyst for Rapid, High Conversion, High Selectivity Sulfoxidation Using the Ambient Environment
Nelya M. Okun; Travis M. Anderson; Kenneth I. Hardcastle; Craig L. Hill; Inorganic Chemistry 42 (2003) 6610–6612; doi:10.1021/ic0348953

data_4312357
_publ_section_title
;
 Cupric Decamolybdodivanadophosphate. A Coordination Polymer Heterogeneous
 Catalyst for Rapid, High Conversion, High Selectivity Sulfoxidation Using
 the Ambient Environment
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6610
_journal_page_last               6612
_journal_paper_doi               10.1021/ic0348953
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'Cu3 Mo10 O70.25 P V2'
_chemical_formula_weight         2406.87
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.540(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.8075(19)
_cell_length_b                   15.3300(17)
_cell_length_c                   11.0029(15)
_cell_measurement_reflns_used    7022
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.142
_cell_measurement_theta_min      2.579
_cell_volume                     2663.7(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0826
_diffrn_reflns_av_sigmaI/netI    0.0342
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            19944
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    3.952
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.420873
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange/brow
_exptl_crystal_density_diffrn    3.001
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             2260
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.409
_refine_diff_density_min         -1.940
_refine_diff_density_rms         0.321
_refine_ls_extinction_coef       0.00017(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.248
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         2643
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.248
_refine_ls_R_factor_all          0.0890
_refine_ls_R_factor_gt           0.0883
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0600P)^2^+250.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2289
_refine_ls_wR_factor_ref         0.2293
_reflns_number_gt                2595
_reflns_number_total             2643
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0348953si20030729_103818.cif
_cod_data_source_block           no41301s
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4312357