1-(4-Chlorophenyl)-2-[tris(4-methylphenyl)-λ^5^-phosphanylidene]butane-1,3-dione
Sabounchei, Seyyed Javad; Shahriary, Parisa; Hosseini Fashami, Faegheh; Morales-Morales, David; Hernandez-Ortega, Simon; Acta Crystallographica Section E 69 (2013) o183–; doi:10.1107/S1600536812051689

data_2237444
_publ_section_title
;
 1-(4-Chlorophenyl)-2-[tris(4-methylphenyl)-\l^5^-phosphanylidene]butane-1,3-dione
;
_journal_coeditor_code           ZS2244
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o183
_journal_paper_doi               10.1107/S1600536812051689
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C31 H28 Cl O2 P'
_chemical_formula_moiety         'C31 H28 Cl O2 P'
_chemical_formula_sum            'C31 H28 Cl O2 P'
_chemical_formula_weight         498.95
_chemical_melting_point_gt       458
_chemical_melting_point_lt       459
_chemical_name_common
;
\a-acetyl-\a-parachlorobenzoylmethylenetris(<i>p</i>-tolyl)phosphorane
;
_chemical_name_systematic
;
1-(4-Chlorophenyl)-2-[tris(4-methylphenyl)-\l^5^-phosphanylidene]butane-
1,3-dione
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 113.140(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.327(2)
_cell_length_b                   14.7560(15)
_cell_length_c                   18.9759(19)
_cell_measurement_reflns_used    7723
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.27
_cell_measurement_theta_min      2.33
_cell_volume                     5233.8(9)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 0.83
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\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  0.0453
_diffrn_reflns_av_sigmaI/netI    0.0430
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            21296
_diffrn_reflns_theta_full        25.36
_diffrn_reflns_theta_max         25.36
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    0.233
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2096
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.225
_refine_diff_density_min         -0.211
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         4780
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0397
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0456P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0937
_refine_ls_wR_factor_ref         0.0985
_reflns_number_gt                3380
_reflns_number_total             4780
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zs2244.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2237444
_cod_database_fobs_code          2237444