<i>trans</i>-1,3-Bis(diphenylphosphinoyl)cyclohexane
Morooka, M.; Hashimoto, T.; Maeta, H.; Matsumoto, T.; Suzuki, K.; Ohba, S.; Acta Crystallographica Section C 48 (1992) 1710–1712; doi:10.1107/S010827019200605X

data_2000640
_publ_contact_author
; Dr. Shigeru Ohba
  Department of Chemistry
  Faculty of Science and Technology
  Keio University
  Hiyoshi 3-14-1, Kohoku-ku
  Yokohama, 223
  Japan
;
_publ_section_title
;
 <i>trans</i>-1,3-Bis(diphenylphosphinoyl)cyclohexane
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1710
_journal_page_last               1712
_journal_paper_doi               10.1107/S010827019200605X
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'C30 H30 O2 P2'
_chemical_formula_structural     '((C6 H5)2 O P)2 C6 H10'
_chemical_formula_sum            'C30 H30 O2 P2'
_chemical_formula_weight         484.5
_chemical_name_systematic        trans-1,3-bis(diphenylphosphinoyl)cyclohexane
_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           from_xtal_archive_file_using_CIFIO
_cell_angle_alpha                106.190(10)
_cell_angle_beta                 96.380(10)
_cell_angle_gamma                96.000(10)
_cell_formula_units_Z            2
_cell_length_a                   11.4760(10)
_cell_length_b                   13.1770(10)
_cell_length_c                   9.2670(10)
_cell_measurement_reflns_used    38
_cell_measurement_temperature    299
_cell_measurement_theta_max      15
_cell_measurement_theta_min      12
_cell_volume                     1323.9(2)
_computing_molecular_graphics    'Xtal3.0 ORTEP (Hall & Stewart, 1990)'
_computing_publication_material  'Xtal3.0 BONDLA, CIFIO (Hall & Stewart, 1990)'
_computing_structure_refinement  'Xtal3.0 CRYLSQ (Hall & Stewart, 1990)'
_computing_structure_solution    'Xtal3.0 SIMPEL, GENTAN (Hall & Stewart, 1990)'
_diffrn_ambient_temperature      299.0(10)
_diffrn_measurement_device       'Rigaku AFC-5 four-circle diffractometer'
_diffrn_measurement_method       '\q--2\q scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  0.012
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6361
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.25
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 100
_diffrn_standards_number         5
_exptl_absorpt_coefficient_mu    0.183
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_description       Prism
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.26
_refine_diff_density_max         .241
_refine_diff_density_min         -.296
_refine_ls_goodness_of_fit_obs   2.787
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     427
_refine_ls_number_reflns         3866
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          .046
_refine_ls_shift/esd_max         0.115
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      'calc, w=1/\s'
_refine_ls_wR_factor_obs         .037
_reflns_number_observed          3866
_reflns_number_total             6059
_reflns_observed_criterion       |F~o~|>3\s(|F~o~|)
_cod_data_source_file            as1010.cif
_cod_data_source_block           phos
_cod_original_sg_symbol_Hall     -P_1
_cod_database_code               2000640