[4-(Diphenylphosphino)-9,9-dimethylxanthen-5-yl]diphenylphosphine oxide toluene hemisolvate
Ellis, Dianne D.; Spek, Anthony L.; Acta Crystallographica Section E 57 (2001) o94–o95; doi:10.1107/S1600536800020419

data_2200070
_publ_section_title
;
 [4-(Diphenylphosphino)-9,9-dimethylxanthen-5-yl]diphenylphosphine
 oxide toluene hemisolvate
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o94
_journal_page_last               o95
_journal_paper_doi               10.1107/S1600536800020419
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C39 H32 O2 P2, 0.5C7 H8'
_chemical_formula_moiety         'C39 H32 O2 P2, 0.5C7 H8'
_chemical_formula_sum            'C42.5 H36 O2 P2'
_chemical_formula_weight         640.15
_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-97
_cell_angle_alpha                91.088(11)
_cell_angle_beta                 102.471(11)
_cell_angle_gamma                116.993(7)
_cell_formula_units_Z            2
_cell_length_a                   10.7700(11)
_cell_length_b                   11.1547(11)
_cell_length_c                   15.941(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      13.87
_cell_measurement_theta_min      9.88
_cell_volume                     1651.1(4)
_computing_cell_refinement       'SET4 (de Boer & Duisenberg, 1984)'
_computing_data_collection
'Locally modified CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'HELENA (Spek, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2000)'
_computing_publication_material  'PLATON (Spek, 2000)'
_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  'Nonius CAD4'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .053
_diffrn_reflns_av_sigmaI/netI    .0652
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6185
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.32
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .169
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       wedge
_exptl_crystal_F_000             673
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .28
_exptl_crystal_size_min          .18
_refine_diff_density_max         .512
_refine_diff_density_min         -.462
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     427
_refine_ls_number_reflns         5855
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          .094
_refine_ls_R_factor_gt           .058
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0952P)^2^+0.4293P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .168
_reflns_number_gt                4099
_reflns_number_total             5855
_reflns_threshold_expression     I>2\s(I)'
_cod_data_source_file            na6032.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C42.50 H36 O2 P2'
_cod_database_code               2200070
_cod_database_fobs_code          2200070