(<i>R</i>)-2,2'-Bis(diphenylphosphino)-6,6'-bis(tridecafluoro-<i>n</i>-hexyl)-1,1'-binaphthyl
John Fawcett; Eric G. Hope; Alison M. Stuart; Andrew J. West; Acta Crystallographica Section E 61 (2005) o2484–o2485; doi:10.1107/S1600536805021264

data_2206370
_publ_section_title
(<i>R</i>)-2,2'-Bis(diphenylphosphino)-6,6'-bis(tridecafluoro-<i>n</i>-hexyl)-1,1'-binaphthyl
_journal_coeditor_code           CF6438
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2484
_journal_page_last               o2485
_journal_paper_doi               10.1107/S1600536805021264
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C56 H30 F26 P2'
_chemical_formula_moiety         'C56 H30 F26 P2'
_chemical_formula_sum            'C56 H30 F26 P2'
_chemical_formula_weight         1258.74
_chemical_name_systematic
(R)-2,2'-Bis(diphenylphosphino)-6,6'-bis(tridecafluoro-n-hexyl)-1,1'-binaphthyl
_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                 101.212(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.456(3)
_cell_length_b                   8.2838(9)
_cell_length_c                   31.886(4)
_cell_measurement_reflns_used    5639
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.41
_cell_measurement_theta_min      2.27
_cell_volume                     5041.0(11)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2000)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0309
_diffrn_reflns_av_sigmaI/netI    0.0328
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            19219
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.30
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.224
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_correction_T_min  0.888
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2520
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         2.636
_refine_diff_density_min         -0.427
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         4947
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0582
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.1018P)^2^+8.8615P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1658
_refine_ls_wR_factor_ref         0.1736
_reflns_number_gt                4108
_reflns_number_total             4947
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf6438.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 'Monoclinic' changed to 'monoclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        5040.9(11)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2206370
_cod_database_fobs_code          2206370