2'-(Diphenylphosphino)propiophenone, a Functionalized Tertiary Phosphine
Rasley, B. T.; Rapta, M.; Kulawiec, R. J.; Acta Crystallographica Section C 51 (1995) 523–525; doi:10.1107/S0108270194006578

data_2003253
_publ_contact_author
;
      Robert J. Kulawiec
      Department of Chemistry
      Georgetown University
      Washington, DC 20057-2222
;
_publ_section_title
;
 2'-(Diphenylphosphino)propiophenone, a Functionalized Tertiary
 Phosphine
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              523
_journal_page_last               525
_journal_paper_doi               10.1107/S0108270194006578
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C21 H19 O P'
_chemical_formula_weight         318.33
_chemical_melting_point          387.1(10)
_chemical_name_systematic
;
 1-(2-Diphenylphosphinophenyl)-1-propanone
;
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 101.46(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.484(3)
_cell_length_b                   15.913(4)
_cell_length_c                   9.407(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17
_cell_measurement_theta_min      6
_cell_volume                     1684.8(8)
_computing_cell_refinement       XSCANS
_computing_data_collection       XSCANS
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1987)'
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-85 (Sheldrick, 1986)'
_diffrn_ambient_temperature      213(2)
_diffrn_measurement_device       'Siemens P4/RA 4-circle diffractometer'
_diffrn_measurement_method       '\w-2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_av_sigmaI/netI    0.0378
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            3786
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.81
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.159
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_description       Rod-like
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.266
_refine_diff_density_min         -0.216
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.046
_refine_ls_goodness_of_fit_obs   1.070
_refine_ls_hydrogen_treatment    'H atoms riding: C-H 0.96 \%A)'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2934
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_restrained_S_obs      1.070
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_obs          0.0400
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;  calc w = 1/[\s^2^(F~o~^2^) + (0.0499P)^2^ + 0.6022P] where
P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1045
_refine_ls_wR_factor_obs         0.0944
_reflns_number_observed          2336
_reflns_number_total             2935
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            fg1009.cif
_cod_data_source_block           orbr
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '113-115 \%C' was changed to
'387.1(10)' - it was converted from degrees Celsius(C) to Kelvins(K),
the average value was taken and precision was
estimated.

'_symmetry_cell_setting' value 'Monoclinic' changed to
'monoclinic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

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               2003253