[1-(Diphenylphosphinoyl)propa-1,2-dienyl]benzene
Wei-Ming Xu; Xiu-Rong Hu; Jian-Ming Gu; Acta Crystallographica Section E 60 (2004) o2214–o2215; doi:10.1107/S1600536804027710

data_2204669
_publ_section_title
;
 [1-(Diphenylphosphinoyl)propa-1,2-dienyl]benzene
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2214
_journal_page_last               o2215
_journal_paper_doi               10.1107/S1600536804027710
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C21 H17 O P'
_chemical_formula_moiety         'C21 H17 O P'
_chemical_formula_sum            'C21 H17 O P'
_chemical_formula_weight         316.34
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 108.904(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.5560(3)
_cell_length_b                   15.4559(5)
_cell_length_c                   12.0143(3)
_cell_measurement_reflns_used    9907
_cell_measurement_temperature    296.0(10)
_cell_measurement_theta_max      27.3
_cell_measurement_theta_min      1.3
_cell_volume                     1678.76(9)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  CrystalStructure
_computing_structure_refinement  'CRYSTALS (Watkin et al., 1996)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9829
_diffrn_measured_fraction_theta_max 0.9771
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.038
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            15140
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         27.41
_exptl_absorpt_coefficient_mu    0.165
_exptl_absorpt_correction_T_max  0.975
_exptl_absorpt_correction_T_min  0.820
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             664.00
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.30
_refine_diff_density_min         -0.34
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2484
_refine_ls_R_factor_gt           0.0510
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[0.0059Fo^2^ + \s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1750
_reflns_number_gt                2484
_reflns_number_total             3751
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            dn6171.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2204669
_cod_database_fobs_code          2204669