[(Di-<i>o</i>-tolylphosphino)methyl]diphenylphosphine sulfide
Pitroda, Priyanka P.; Badgett, Ansonia H.; Dickey, Geralyn A.; Gray, Danielle L.; Shelby, Quinetta D.; Acta Crystallographica Section E 65 (2009) o2307–; doi:10.1107/S1600536809034059

data_2223493
_publ_section_title
;
 [(Di-<i>o</i>-tolylphosphino)methyl]diphenylphosphine sulfide
;
_journal_coeditor_code           NG2633
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2307
_journal_paper_doi               10.1107/S1600536809034059
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C27 H26 P2 S'
_chemical_formula_moiety         'C27 H26 P2 S'
_chemical_formula_sum            'C27 H26 P2 S'
_chemical_formula_weight         444.48
_chemical_name_systematic
;
[(Di-<i>o</i>-tolylphosphino)methyl]diphenylphosphine sulfide
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.519(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.0639(15)
_cell_length_b                   7.2739(5)
_cell_length_c                   16.4160(11)
_cell_measurement_reflns_used    5909
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      24.17
_cell_measurement_theta_min      2.72
_cell_volume                     2393.5(3)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and CrystalMaker (CrystalMaker, 1994)'
_computing_publication_material  'XCIF (Bruker, 2005)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'CCD area detector'
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       'profile data from \f and \w 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  0.0634
_diffrn_reflns_av_sigmaI/netI    0.0424
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            40516
_diffrn_reflns_theta_full        25.55
_diffrn_reflns_theta_max         25.55
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    0.281
_exptl_absorpt_correction_T_max  0.9739
_exptl_absorpt_correction_T_min  0.9350
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.346
_exptl_crystal_size_mid          0.334
_exptl_crystal_size_min          0.194
_refine_diff_density_max         0.363
_refine_diff_density_min         -0.221
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         4447
_refine_ls_number_restraints     713
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.0768
_refine_ls_R_factor_gt           0.0445
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0481P)^2^+1.3507P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0980
_refine_ls_wR_factor_ref         0.1123
_reflns_number_gt                3092
_reflns_number_total             4447
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2633.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_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.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' 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_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_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.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' 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               2223493
_cod_database_fobs_code          2223493