(Fluoroalkyl)phosphine Coordination Chemistry: Synthesis and Structure of {[μ,η1,η6-(C6H5)P(C2F5)2]Cr(CO)2}2
R. Gregory Peters; Byron L. Bennett; R. Chris Schnabel; Dean M. Roddick; Inorganic Chemistry 36 (1997) 5962–5965; doi:10.1021/ic970672z

data_4323707
_publ_section_title
;
 (Fluoroalkyl)phosphine Coordination Chemistry: Synthesis and Structure of
 {[\m,\h1,\h6-(C6H5)P(C2F5)2]Cr(CO)2}2
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5962
_journal_page_last               5965
_journal_paper_doi               10.1021/ic970672z
_journal_volume                  36
_journal_year                    1997
_chemical_formula_sum            'C24 H10 Cr2 F20 O4 P2'
_chemical_formula_weight         908.26
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                73.2640(10)
_cell_angle_beta                 69.8960(10)
_cell_angle_gamma                73.1340(10)
_cell_formula_units_Z            1
_cell_length_a                   7.9891(3)
_cell_length_b                   9.7673(4)
_cell_length_c                   10.5833(4)
_cell_measurement_temperature    193(2)
_cell_volume                     725.70(5)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(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  0.0182
_diffrn_reflns_av_sigmaI/netI    0.0152
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9599
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    1.023
_exptl_absorpt_correction_T_max  0.942284
_exptl_absorpt_correction_T_min  0.826370
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_density_diffrn    2.078
_exptl_crystal_F_000             444
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.503
_refine_diff_density_min         -0.504
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       0.0044(18)
_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   1.164
_refine_ls_goodness_of_fit_obs   1.175
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         3322
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.164
_refine_ls_restrained_S_obs      1.175
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_obs          0.0374
_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^)+(0.0364P)^2^+0.9292P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0906
_refine_ls_wR_factor_obs         0.0886
_reflns_number_observed          3130
_reflns_number_total             3322
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic970672z.cif
_cod_data_source_block           c:\xray\data\IC970672Z
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0364P)^2^+0.9292P] 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^)+(0.0364P)^2^+0.9292P] 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_database_code               4323707