Diphenyl(3-phenylpropyl)phosphine
Bond, Andrew D.; Brown, David B.; Harper, Joanne R.; Johnson, Brian F. G.; Acta Crystallographica Section E 57 (2001) o615–o616; doi:10.1107/S1600536801009783

data_2200544
_publ_section_title
;
 Diphenyl(3-phenylpropyl)phosphine
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o615
_journal_page_last               o616
_journal_paper_doi               10.1107/S1600536801009783
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C21 H21 P'
_chemical_formula_sum            'C21 H21 P'
_chemical_formula_weight         304.35
_chemical_melting_point          330.0(10)
_chemical_name_common            3-(phenylpropyl)diphenylphosphine
_chemical_name_systematic
;
Diphenyl(3-phenylpropyl)phosphine
;
_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                90.00
_cell_angle_beta                 91.421(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.7499(2)
_cell_length_b                   18.0970(11)
_cell_length_c                   16.0028(8)
_cell_measurement_reflns_used    6675
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     1664.67(14)
_computing_cell_refinement       'HKL SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction
;
HKL DENZO (Otwinowski & Minor, 1997) and SCALEPACK
;
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full .991
_diffrn_measured_fraction_theta_max .991
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'Thin-slice \w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0684
_diffrn_reflns_av_sigmaI/netI    .0824
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13665
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.54
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    .160
_exptl_absorpt_correction_T_max  .978
_exptl_absorpt_correction_T_min  .868
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             648
_exptl_crystal_size_max          .21
_exptl_crystal_size_mid          .18
_exptl_crystal_size_min          .14
_refine_diff_density_max         .669
_refine_diff_density_min         -.542
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .991
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3785
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .991
_refine_ls_R_factor_all          .0999
_refine_ls_R_factor_gt           .0515
_refine_ls_shift/su_max          .015
_refine_ls_shift/su_mean         .002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.083P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1531
_reflns_number_gt                2390
_reflns_number_total             3785
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wn6023.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '329-331' was changed to '330.0(10)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '329-331' was changed to '330.0(10)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2200544
_cod_database_fobs_code          2200544