Tetracarbonylbis[(pentafluoroethyl)diphenylphosphine]chromium(0)
Peters, R. Gregory; Golynskiy, Misha V.; Baughman, Russell G.; Acta Crystallographica Section E 58 (2002) m70–m71; doi:10.1107/S1600536802001356

data_2200936
_publ_section_title
;
 Tetracarbonylbis[(pentafluoroethyl)diphenylphosphine]chromium(0)
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m70
_journal_page_last               m71
_journal_paper_doi               10.1107/S1600536802001356
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Cr (C14 H10 F5 P)2 (C O)4]'
_chemical_formula_sum            'C32 H20 Cr F10 O4 P2'
_chemical_formula_weight         772.44
_chemical_name_systematic
;
Tetracarbonyl{bis[(pentafluoroethyl)diphenylphosphine]}chromium(0)
;
_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                110.015(4)
_cell_angle_beta                 93.301(4)
_cell_angle_gamma                102.208(3)
_cell_formula_units_Z            1
_cell_length_a                   8.1720(3)
_cell_length_b                   9.3069(4)
_cell_length_c                   11.8450(5)
_cell_measurement_reflns_used    100
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18.148
_cell_measurement_theta_min      10.46
_cell_volume                     819.01(6)
_computing_cell_refinement
;
  XSCANS (Bruker, 1996)
;
_computing_data_collection
;
 XSCANS (Bruker, 1996)
;
_computing_data_reduction        'XSCANS (Bruker, 1996)'
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1990b)'
_computing_publication_material
;
 SHELXTL/PC (Sheldrick, 1990b) and SHELXL93
;
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990a)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .99
_diffrn_measured_fraction_theta_max .99
_diffrn_measurement_device       'Siemens Bruker P4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0166
_diffrn_reflns_av_sigmaI/netI    .0336
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3507
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.85
_diffrn_standards_decay_%
;
 ave. in \s(I)'s of 1.4
;
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .540
_exptl_absorpt_correction_T_max  .924
_exptl_absorpt_correction_T_min  .873
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(XSCANS; Bruker, 1996)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'trapezoidal plate'
_exptl_crystal_F_000             388
_exptl_crystal_size_max          .31
_exptl_crystal_size_mid          .25
_exptl_crystal_size_min          .19
_refine_diff_density_max         .298
_refine_diff_density_min         -.319
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.049
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         2842
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_restrained_S_obs      1.079
_refine_ls_R_factor_all          .0460
_refine_ls_R_factor_gt           .0348
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0408P)^2^+0.4223P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .0941
_refine_ls_wR_factor_ref         .0869
_reflns_number_gt                2366
_reflns_number_total             2847
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na6133.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_torsion_publ_flag' value 'YES' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (3
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        819.00(6)
_cod_database_code               2200936