Chlorido{<i>N</i>-[(<i>E</i>)-2-(diphenylphosphanyl)benzylidene]-2-(thiophen-2-yl)ethanamine-κ<i>P</i>}gold(I)
Chiririwa, Haleden; Muller, Alfred; Acta Crystallographica Section E 68 (2012) m49–; doi:10.1107/S1600536811052536

data_2233348
_publ_section_title
;
 Chlorido{<i>N</i>-[(<i>E</i>)-2-(diphenylphosphanyl)benzylidene]-2-(thiophen-2-yl)ethanamine-\k<i>P</i>}gold(I)
;
_journal_coeditor_code           ZQ2145
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m49
_journal_paper_doi               10.1107/S1600536811052536
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Au Cl (C25 H22 N P S)]'
_chemical_formula_moiety         'C25 H22 Au Cl N P S'
_chemical_formula_sum            'C25 H22 Au Cl N P S'
_chemical_formula_weight         631.88
_chemical_name_systematic
;
Chlorido{<i>N</i>-[(<i>E</i>)-2-(diphenylphosphanyl)benzylidene]-
2-(thiophen-2-yl)ethanamine-\k<i>P</i>}gold(I)
;
_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           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 105.63(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.866(2)
_cell_length_b                   10.625(2)
_cell_length_c                   37.811(7)
_cell_measurement_reflns_used    12327
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.13
_cell_measurement_theta_min      1.78
_cell_volume                     4590.8(16)
_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, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 8.4
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX DUO 4K CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.126
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            107056
_diffrn_reflns_theta_full        28
_diffrn_reflns_theta_max         28
_diffrn_reflns_theta_min         1.12
_exptl_absorpt_coefficient_mu    6.699
_exptl_absorpt_correction_T_max  0.689
_exptl_absorpt_correction_T_min  0.454
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2007)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.828
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2448
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.634
_refine_diff_density_min         -1.24
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     642
_refine_ls_number_reflns         11023
_refine_ls_number_restraints     238
_refine_ls_restrained_S_all      1.11
_refine_ls_R_factor_all          0.0869
_refine_ls_R_factor_gt           0.0503
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0302P)^2^+27.2310P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1085
_reflns_number_gt                7856
_reflns_number_total             11023
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            zq2145.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2233348
_cod_database_fobs_code          2233348