Organometallic Oxides: Oxidation of the Cubane [(η-C5R5)Cr(μ3-O)]4and the Structures and Magnetic Properties of the Salts {[(η-C5R5)Cr(μ3-O)]4}{tcnq} and {[(η-C5R5)Cr(μ3-O)]4}{BF4}
Allen, Daryl P.; Bottomley, Frank; Day, Robert W.; Decken, Andreas; Sanchez, Victor; Summers, David A.; Thompson, Robert C.; Organometallics 20 (2001) 1840–; doi:10.1021/om001067y

data_4084093
_publ_section_title
;
 Organometallic Oxides:&#x00A0; Oxidation of the Cubane
 [(\h-C5R5)Cr(\m3-O)]4and the Structures and Magnetic Properties of the
 Salts {[(\h-C5R5)Cr(\m3-O)]4}{tcnq} and {[(\h-C5R5)Cr(\m3-O)]4}{BF4}
;
_journal_issue                   9
_journal_name_full               Organometallics
_journal_page_first              1840
_journal_paper_doi               10.1021/om001067y
_journal_volume                  20
_journal_year                    2001
_chemical_formula_sum            'C40 H60 B Cr4 F4 O4'
_chemical_formula_weight         899.69
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           82
_symmetry_space_group_name_Hall  'I -4'
_symmetry_space_group_name_H-M   'I -4'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.587(3)
_cell_length_b                   11.587(3)
_cell_length_c                   15.151(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2034.2(8)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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  0.0537
_diffrn_reflns_av_sigmaI/netI    0.1992
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1683
_diffrn_reflns_theta_max         30.04
_diffrn_reflns_theta_min         2.69
_exptl_absorpt_coefficient_mu    1.097
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_F_000             938
_refine_diff_density_max         0.421
_refine_diff_density_min         -0.796
_refine_diff_density_rms         0.113
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.75(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.033
_refine_ls_goodness_of_fit_obs   1.195
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         1675
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_restrained_S_obs      1.195
_refine_ls_R_factor_all          0.1977
_refine_ls_R_factor_obs          0.0447
_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^)+(0.0550P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1446
_refine_ls_wR_factor_obs         0.1021
_reflns_number_observed          695
_reflns_number_total             1675
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            om001067y.cif
_cod_data_source_block           '_Cp*4Cr4O4BF4'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0550P)^2^+0.0000P] 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^)+(0.0550P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4084093