"Wheeling Templates" in Molecular Oxothiomolybdate Rings: Syntheses, Structures, and Dynamics
Bernadette Salignac; Sandra Riedel; Anne Dolbecq; Francis Sécheresse; Emmanuel Cadot; Journal of the American Chemical Society 122 (2000) 10381–10389; doi:10.1021/ja001878t

data_4116213
_publ_contact_author
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      Dr. E. Cadot
      Institut Lavoisier, irem, umr c 0173 
      Universit\'e de Versailles Saint Quentin 
      45 Avenue des Etats Unis 
      78035 Versailles Cedex 
      France 
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_publ_contact_author_email       cadot@chimie.uvsq.fr
_publ_contact_author_fax         '(33) 1 39 25 43 81'
_publ_contact_author_phone       '(33) 1 39 25 43 89'
_publ_section_title
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 "Wheeling Templates" in Molecular Oxothiomolybdate Rings: Syntheses,
 Structures, and Dynamics
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_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10381
_journal_page_last               10389
_journal_paper_doi               10.1021/ja001878t
_journal_volume                  122
_journal_year                    2000
_chemical_formula_sum            'C7 H35 Cs2 Mo12 O50 S12'
_chemical_formula_weight         2721.17
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 123.0070(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   22.28500(10)
_cell_length_b                   11.0041(2)
_cell_length_c                   18.7617(3)
_cell_measurement_reflns_used    7692
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.345
_cell_measurement_theta_min      1.29
_cell_volume                     3858.30(10)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '\w 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  0.0226
_diffrn_reflns_av_sigmaI/netI    0.0242
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8732
_diffrn_reflns_theta_max         23.36
_diffrn_reflns_theta_min         1.29
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    3.218
_exptl_absorpt_correction_T_max  0.753
_exptl_absorpt_correction_T_min  0.520
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, Acta Cryst. (1995) A51 33-38'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.342
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             2566
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.431
_refine_diff_density_min         -1.859
_refine_diff_density_rms         0.206
_refine_ls_extinction_coef       0.00058(10)
_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_all   0.904
_refine_ls_goodness_of_fit_obs   0.926
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         2950
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.904
_refine_ls_restrained_S_obs      0.926
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_obs          0.0528
_refine_ls_shift/esd_max         0.004
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0978P)^2^+149.7796P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1603
_refine_ls_wR_factor_obs         0.1566
_reflns_number_observed          2701
_reflns_number_total             2950
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja001878t_4.cif
_cod_data_source_block           Cs2[Mo12-pim].22H2O
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0978P)^2^+149.7796P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0978P)^2^+149.7796P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        3858.30(9)
_cod_database_code               4116213