<i>trans</i>-1,4-Diphenyl-1,4-diphosphacyclohexane
Michael L. Williams; Samuel P.C. Dunstan; Peter C. Healy; Acta Crystallographica Section E 63 (2007) o4258–o4258; doi:10.1107/S1600536807048507

data_2216068
_publ_section_title
;
 <i>trans</i>-1,4-Diphenyl-1,4-diphosphacyclohexane
;
_journal_coeditor_code           NG2331
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4258
_journal_page_last               o4258
_journal_paper_doi               10.1107/S1600536807048507
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C16 H18 P2'
_chemical_formula_moiety         'C16 H18 P2'
_chemical_formula_sum            'C16 H18 P2'
_chemical_formula_weight         272.24
_chemical_name_systematic
;
<i>trans</i>-1,4-Diphenyl-1,4-diphosphacyclohexane
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.585(6)
_cell_length_b                   11.584(6)
_cell_length_c                   7.391(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      16.6
_cell_measurement_theta_min      12.5
_cell_volume                     1420.0(11)
_computing_cell_refinement
;
MSC/AFC7 Diffractometer Control Software for Windows
(Molecular Structure Corporation, 1999)
;
_computing_data_collection
;
MSC/AFC7 Diffractometer Control Software for Windows
(Molecular Structure Corporation, 1999)
;
_computing_data_reduction
'TEXSAN for Windows (Molecular Structure Corporation, 2001)'
_computing_molecular_graphics
'PLATON (Spek, 2003) and ORTEP3 (Farrugia, 1997)'
_computing_publication_material
;
TEXSAN for Windows (Molecular Structure Corporation, 2001) and
PLATON (Spek, 2003)
;
_computing_structure_refinement
;
TEXSAN for Windows (Molecular Structure Corporation, 2001) and
SHELXL97 (Sheldrick, 1997)
;
_computing_structure_solution
'TEXSAN for Windows (Molecular Structure Corporation, 2001)'
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Rigaku AFC-7R'
_diffrn_measurement_method       \w--2/q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_sigmaI/netI    0.0328
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       3
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1879
_diffrn_reflns_reduction_process ' ?'
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.02
_diffrn_standards_decay_%        0.91
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.286
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.465
_refine_diff_density_min         -0.344
_refine_ls_extinction_coef       0.007(2)
_refine_ls_extinction_expression FC^*^=KFC[1+0.001XFC^2^\L^3^/SIN(2\Q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     83
_refine_ls_number_reflns         1627
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0718
_refine_ls_R_factor_gt           0.0424
_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^)+(0.0715P)^2^+0.24P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1163
_refine_ls_wR_factor_ref         0.1324
_reflns_number_gt                1139
_reflns_number_total             1627
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2331.cif
_cod_data_source_block           I
_cod_database_code               2216068
_cod_database_fobs_code          2216068