Di-μ-oxo-bis[(2,2'-bipyridine)(difluoroacetato)oxomolybdenum(V)] dihydrate
Webb, Thomas R.; Talbott, E. Shane; Acta Crystallographica Section C 55 (1999) 370–372; doi:10.1107/S0108270198014206

data_2008204
_publ_section_title
;
 Di-\m-oxo-bis[(2,2'-bipyridine)(difluoroacetato)oxomolybdenum(V)]
 dihydrate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              370
_journal_page_last               372
_journal_paper_doi               10.1107/S0108270198014206
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Mo2 O4 (C2 HF2 O2)2 (C10 H8 N2)2], 2H2O'
_chemical_formula_structural     'Mo2 O4 (C10 H8 N2)2 (O2 C2 H F2)2 (O H2)2'
_chemical_formula_sum            'C24 H22 F4 Mo2 N4 O10'
_chemical_formula_weight         794.34
_chemical_name_systematic
;
 dioxo-di-\m-dioxo-bis(difluoroacetato)-bis-(2,2
-bipyridine)-dimolybdenum(V)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 110.34(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.734(3)
_cell_length_b                   10.267(2)
_cell_length_c                   17.173(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      14.82
_cell_measurement_theta_min      7.60
_cell_volume                     2766.5(10)
_computing_cell_refinement       'P3/PC Diffractometer Control Program'
_computing_data_collection
'P3/PC Diffractometer Control Program (Siemens, 1989)'
_computing_data_reduction        'SHELXTL (Siemens, 1994)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measurement_device       'Siemens R3m'
_diffrn_measurement_method       2\q-\w
_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  0.014
_diffrn_reflns_av_sigmaI/netI    0.0217
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            2540
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.37
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.00
_exptl_absorpt_correction_T_max  0.843
_exptl_absorpt_correction_T_min  0.724
_exptl_absorpt_correction_type   'integration (XPREP in SHELXTL; Siemens, 1994)'
_exptl_crystal_colour            orange-red
_exptl_crystal_density_diffrn    1.907
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1576
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.40
_refine_diff_density_min         -0.31
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.12
_refine_ls_goodness_of_fit_obs   1.129
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     207
_refine_ls_number_reflns         2451
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.115
_refine_ls_restrained_S_obs      1.129
_refine_ls_R_factor_all          0.030
_refine_ls_R_factor_obs          0.024
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0252P)^2^+3.9966P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.060
_refine_ls_wR_factor_obs         0.056
_reflns_number_observed          2167
_reflns_number_total             2451
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            bk1424.cif
_cod_data_source_block           bk1424
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0252P)^2^+3.9966P] 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^)+(0.0252P)^2^+3.9966P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2766.3(9)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2008204