Chlorido{<i>N</i>-[2-(diphenylphosphanyl)benzylidene]-2,6-diisopropylaniline-κ<i>P</i>}gold(I) chloroform 0.25-solvate
Chiririwa, Haleden; Davis, Wade L.; Acta Crystallographica Section E 69 (2013) m39–; doi:10.1107/S1600536812049975

data_2237189
_publ_section_title
;
 Chlorido{<i>N</i>-[2-(diphenylphosphanyl)benzylidene]-2,6-diisopropylaniline-\k<i>P</i>}gold(I)
 chloroform 0.25-solvate
;
_journal_coeditor_code           LH5564
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m39
_journal_paper_doi               10.1107/S1600536812049975
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Au Cl (C31 H32 N P)], 0.25C H Cl3'
_chemical_formula_moiety         'C31 H32 Au Cl N P, 0.25(C H Cl3)'
_chemical_formula_sum            'C31.25 H32.25 Au Cl1.75 N P'
_chemical_formula_weight         711.81
_chemical_name_systematic
;
Chlorido{<i>N</i>-[2-(diphenylphosphanyl)benzylidene]-2,6-
diisopropylaniline-\k<i>P</i>}gold(I) chloroform 0.25-solvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.358(2)
_cell_angle_beta                 99.2290(10)
_cell_angle_gamma                116.1910(10)
_cell_formula_units_Z            4
_cell_length_a                   13.0315(3)
_cell_length_b                   13.3638(2)
_cell_length_c                   19.3489(5)
_cell_measurement_reflns_used    119370
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.38
_cell_measurement_theta_min      2.31
_cell_volume                     2921.16(12)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT and XPREP (Bruker, 2007)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII 4K CCD'
_diffrn_measurement_method       '0.5\%  \w scans, 20s'
_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  0.0533
_diffrn_reflns_av_sigmaI/netI    0.0382
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            119407
_diffrn_reflns_theta_full        26.38
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_min         1.82
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.271
_exptl_absorpt_correction_T_max  0.5703
_exptl_absorpt_correction_T_min  0.4040
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1402
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.911
_refine_diff_density_min         -1.537
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         11945
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0304
_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^)+(0.0042P)^2^+7.7368P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0590
_refine_ls_wR_factor_ref         0.0650
_reflns_number_gt                9894
_reflns_number_total             11945
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5564.cif
_cod_data_source_block           I
_cod_original_cell_volume        2921.15(11)
_cod_database_code               2237189
_cod_database_fobs_code          2237189