Bis{[(η^5^)-cyclopentadienyl]tris(diethyl phosphito-κ^3^<i>P</i>,<i>P</i>',<i>P</i>'')cobaltate(III)-κ^3^<i>O</i>,<i>O</i>',<i>O</i>'']oxovanadium(IV)}-μ-oxalate
McLauchlan, Craig C.; Anderson, Alexander E.; Acta Crystallographica Section E 64 (2008) m1129–m1130; doi:10.1107/S1600536808024458

data_2219463
_publ_section_title
;Bis{[(\h^5^)-cyclopentadienyl]tris(diethyl
 phosphito-\k^3^<i>P</i>,<i>P</i>',<i>P</i>'')cobaltate(III)-\k^3^<i>O</i>,<i>O</i>',<i>O</i>'']oxovanadium(IV)}-\m-oxalate
;
_journal_coeditor_code           WW2126
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1129
_journal_page_last               m1130
_journal_paper_doi               10.1107/S1600536808024458
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Co2 V2 (C5 H5)2 (C2 O4) (C4 H10 O3 P)6 O2]'
_chemical_formula_moiety         'C36 H70 Co2 O24 P6 V2'
_chemical_formula_sum            'C36 H70 Co2 O24 P6 V2'
_chemical_formula_weight         1292.48
_chemical_name_systematic
;
Bis[1,4(\h^5^)-cyclopentadienyl]hexakis(\m-diethyl
phosphito)-1:2\k^6^P:O;3:4\k^6^O:P-\m-oxalato-2:3\k^4^O^1^,O^2^:O^1'^,O^2'^-
dioxido-2\kO,3\kO-1,4-dicobalt(III)-2,3-divanadium(IV)
;
_chemical_temperature_decomposition 473.0(10)
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 117.412(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.364(5)
_cell_length_b                   10.9825(18)
_cell_length_c                   19.976(3)
_cell_measurement_reflns_used    9976
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      63.469
_cell_measurement_theta_min      5.007
_cell_volume                     5524.0(16)
_computing_cell_refinement       'APEX2 (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'APEX2 (Bruker, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       \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  0.0365
_diffrn_reflns_av_sigmaI/netI    0.0322
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            26145
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.02
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.167
_exptl_absorpt_correction_T_max  .932
_exptl_absorpt_correction_T_min  .682
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(APEX2; Bruker, 2008)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2672
_exptl_crystal_size_max          .630
_exptl_crystal_size_mid          .330
_exptl_crystal_size_min          .060
_refine_diff_density_max         0.699
_refine_diff_density_min         -0.446
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     323
_refine_ls_number_reflns         6845
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0404
_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^)+(0.0479P)^2^+16.0571P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1000
_refine_ls_wR_factor_ref         0.1091
_reflns_number_gt                5617
_reflns_number_total             6845
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ww2126.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' tag was changed to
'_chemical_temperature_decomposition' since the value had been 'dec.
473(1)'. The value 'dec. 473(1)' was changed to '473.0(10)'.

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

The following automatic conversions were performed:

'_chemical_melting_point' tag was changed to
'_chemical_temperature_decomposition' since the value had been 'dec.
473(1)'. The value 'dec. 473(1)' was changed to '473.0(10)'.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2219463
_cod_database_fobs_code          2219463