<i>trans</i>-2,2,4,4-Tetrafluoro-1,3-diphenyl-1,3-diphosphetanediyl-1,3-bis[pentacarbonylchromium(0)]
Jones, P. G.; Acta Crystallographica Section C 52 (1996) 1919–1921; doi:10.1107/S0108270196004817

data_2005247
_publ_section_title
<i>trans</i>-2,2,4,4-Tetrafluoro-1,3-diphenyl-1,3-diphosphetanediyl-1,3-bis[pentacarbonylchromium(0)]
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1919
_journal_page_last               1921
_journal_paper_doi               10.1107/S0108270196004817
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Cr2 (C O)10 (C14 H10 F4 P2)]'
_chemical_formula_sum            'C24 H10 Cr2 F4 O10 P2'
_chemical_formula_weight         700.26
_chemical_name_systematic
;
 {trans-2,2,4,4-Tetrafluoro-1,3-diphenyl-1,3-diphosphetane}
 -bis(pentacarbonylchromium(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'
_audit_creation_method           SHELXL
_cell_angle_alpha                115.61(2)
_cell_angle_beta                 102.39(2)
_cell_angle_gamma                90.07(2)
_cell_formula_units_Z            1
_cell_length_a                   8.427(2)
_cell_length_b                   9.043(2)
_cell_length_c                   10.195(2)
_cell_measurement_reflns_used    70
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      11.5
_cell_measurement_theta_min      10
_cell_volume                     680.4(3)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1991)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1991)'
_computing_molecular_graphics    'XP (Siemens, 1994)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measurement_device       'Stoe STADI-4'
_diffrn_measurement_method       \w/\q-scans
_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  0.0105
_diffrn_reflns_av_sigmaI/netI    0.0125
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5285
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         3.34
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.998
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.709
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             348
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.463
_refine_diff_density_min         -0.418
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.080
_refine_ls_goodness_of_fit_obs   1.087
_refine_ls_hydrogen_treatment    'H atoms refined as riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3101
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.140
_refine_ls_restrained_S_obs      1.087
_refine_ls_R_factor_all          0.0232
_refine_ls_R_factor_obs          0.0219
_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^)+(0.0289P)^2^+0.3557P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0632
_refine_ls_wR_factor_obs         0.0590
_reflns_number_observed          2972
_reflns_number_total             3106
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            fg1186.cif
_cod_data_source_block           run2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (11
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (16 times).

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

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0289P)^2^+0.3557P] 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^)+(0.0289P)^2^+0.3557P] 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               2005247