A monoclinic polymorph of [(<i>Z</i>)-<i>N</i>-(3-chlorophenyl)-<i>O</i>-methylthiocarbamato-κ<i>S</i>](triphenylphosphane-κ<i>P</i>)gold(I): crystal structure and Hirshfeld surface analysis
Yeo, Chien Ing; Tan, Sang Loon; Tiekink, Edward R. T.; Acta Crystallographica Section E 72 (2016) 1068–1073; doi:10.1107/S2056989016010781

data_2241754
_publ_section_title
;
 A monoclinic polymorph of
 [(<i>Z</i>)-<i>N</i>-(3-chlorophenyl)-<i>O</i>-methylthiocarbamato-\k<i>S</i>](triphenylphosphane-\k<i>P</i>)gold(I):
 crystal structure and Hirshfeld surface analysis
;
_journal_coeditor_code           HB7598
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1068
_journal_page_last               1073
_journal_paper_doi               10.1107/S2056989016010781
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Au (C8 H7 Cl N O S) (C18 H15 P)]'
_chemical_formula_moiety         'C26 H22 Au Cl N O P S'
_chemical_formula_sum            'C26 H22 Au Cl N O P S'
_chemical_formula_weight         659.89
_chemical_name_systematic
'[(<i>Z</i>)-<i>N</i>-(3-Chlorophenyl)-<i>O</i>-methylthiocarbamato-\k<i>S</i>](triphenylphosphane-\k<i>P</i>)gold(I)'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 97.595(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.0078(4)
_cell_length_b                   17.4732(7)
_cell_length_c                   15.5641(7)
_cell_measurement_reflns_used    5344
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.27
_cell_volume                     2428.22(18)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2010)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2010)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2010)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012), <i>QMol</i> (Gans & Shalloway,
2001) and DIAMOND (Brandenburg, 2006)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4041
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
'Agilent SuperNova Dual Source diffractometer with an Atlas detector'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0653
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18211
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.559
_diffrn_reflns_theta_min         2.331
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.340
_exptl_absorpt_correction_T_max  0.8326
_exptl_absorpt_correction_T_min  0.5697
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2010)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.805
_exptl_crystal_description       prism
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.039
_refine_diff_density_min         -1.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         5613
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0399
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0282P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0790
_refine_ls_wR_factor_ref         0.0895
_reflns_number_gt                4470
_reflns_number_total             5613
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7598sup1.cif
_cod_data_source_block           I
_cod_database_code               2241754
_shelx_estimated_absorpt_t_min   0.570
_shelx_estimated_absorpt_t_max   0.833
_shelx_hkl_checksum              57175
_shelx_res_checksum              33916
_cod_database_fobs_code 2241754