(<i>S</i>~P~,<i>S</i>~P~)-(–)-(<i>E</i>)-1,2-Bis(methylphenylphosphinoyl)ethene
Butenschön, Holger; Vinokurov, Nikolai; Baumgardt, Ingmar; Pietrusiewicz, K. Michal; Acta Crystallographica Section E 65 (2009) o517–; doi:10.1107/S1600536809004632

data_2221121
_publ_section_title
(<i>S</i>~P~,<i>S</i>~P~)-(--)-(<i>E</i>)-1,2-Bis(methylphenylphosphinoyl)ethene
_journal_coeditor_code           JH2072
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o517
_journal_paper_doi               10.1107/S1600536809004632
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C16 H18 O2 P2'
_chemical_formula_moiety         'C16 H18 O2 P2'
_chemical_formula_sum            'C16 H18 O2 P2'
_chemical_formula_weight         304.24
_chemical_melting_point          511
_chemical_name_systematic
(<i>S</i>~P~,<i>S</i>~P~)-(-)-(<i>E</i>)-1,2-Bis(methylphenylphosphinoyl)ethene
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 96.36(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.686(5)
_cell_length_b                   5.5291(15)
_cell_length_c                   24.132(10)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    297
_cell_measurement_theta_max      25.36
_cell_measurement_theta_min      2.32
_cell_volume                     1549.6(10)
_computing_cell_refinement       'IPDS (Stoe & Cie, 1999)'
_computing_data_collection       'IPDS (Stoe & Cie, 1999)'
_computing_data_reduction        'IPDS (Stoe & Cie, 1999)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
'enCIFer (Allen, 2004) and publCIF (Westrip, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution
'SHELXS97 (Sheldrick, 2008) and WinGX (Farrugia, 1999)'
_diffrn_ambient_temperature      297
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       psi
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0669
_diffrn_reflns_av_sigmaI/netI    0.0589
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            20851
_diffrn_reflns_theta_full        26.03
_diffrn_reflns_theta_max         26.03
_diffrn_reflns_theta_min         2.30
_exptl_absorpt_coefficient_mu    0.279
_exptl_absorpt_correction_T_max  0.9528
_exptl_absorpt_correction_T_min  0.9267
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.366
_refine_diff_density_min         -0.192
_refine_ls_abs_structure_details 'Flack (1983), 2656 Friedel pairs'
_refine_ls_abs_structure_Flack   0.01(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         6041
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0408
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0482P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0924
_refine_ls_wR_factor_ref         0.0966
_reflns_number_gt                4640
_reflns_number_total             6041
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jh2072.cif
_cod_data_source_block           I
_cod_original_cell_volume        1549.7(10)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2221121
_cod_database_fobs_code          2221121