1,2-Bis{bis[4-(trifluoromethyl)phenyl]phosphino}ethane
Bork, Matthew A.; Krueger, Aaron M.; Tanke, Robin S.; Brummer, James G.; Acta Crystallographica Section E 64 (2008) o421–o421; doi:10.1107/S1600536807068547

data_2217605
_publ_section_title
;
 1,2-Bis{bis[4-(trifluoromethyl)phenyl]phosphino}ethane
;
_journal_coeditor_code           OM2196
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o421
_journal_page_last               o421
_journal_paper_doi               10.1107/S1600536807068547
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C30 H20 F12 P2'
_chemical_formula_moiety         'C30 H20 F12 P2'
_chemical_formula_sum            'C30 H20 F12 P2'
_chemical_formula_weight         670.41
_chemical_melting_point          471
_chemical_name_systematic
;
1,2-Bis{bis[4-(trifluoromethyl)phenyl]phosphino}ethane
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 99.044(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.188(11)
_cell_length_b                   5.402(4)
_cell_length_c                   18.123(13)
_cell_measurement_reflns_used    4592
_cell_measurement_temperature    208
_cell_measurement_theta_max      27.2400
_cell_measurement_theta_min      2.2758
_cell_volume                     1468.4(19)
_computing_cell_refinement       'APEX2 (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'APEX2 (Bruker, 2006)'
_computing_molecular_graphics    'CAMERON (Watkin <i>et al.</i>,  1996)'
_computing_publication_material  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      208
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART APEXII'
_diffrn_measurement_method       \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  0.044
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            9947
_diffrn_reflns_theta_full        26.695
_diffrn_reflns_theta_max         27.240
_diffrn_reflns_theta_min         1.629
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.245
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.91
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2006)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             676
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.73
_refine_diff_density_min         -0.43
_refine_ls_extinction_coef       10E1(3)
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_refine_ls_goodness_of_fit_ref   0.9463
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3229
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0731
_refine_ls_R_factor_gt           0.0607
_refine_ls_shift/su_max          0.001060
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick
 w=1/[\s^2^(F^2^) + ( 0.07P)^2^ + 1.82P]
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1617
_refine_ls_wR_factor_gt          0.1529
_refine_ls_wR_factor_ref         0.1617
_reflns_number_gt                2616
_reflns_number_total             3240
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om2196.cif
_cod_data_source_block           I
_cod_original_cell_volume        1468.3(19)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2217605
_cod_database_fobs_code          2217605