A non-solvated form of [(<i>Z</i>-<i>N</i>-(2-methylphenyl)-<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) 1446–1452; doi:10.1107/S2056989016014419

data_2241850
_publ_section_title
;
 A non-solvated form of
 [(<i>Z</i>-<i>N</i>-(2-methylphenyl)-<i>O</i>-methylthiocarbamato-\k<i>S</i>)(triphenylphosphane)-\k<i>P</i>]gold(I):
 crystal structure and Hirshfeld surface analysis
;
_journal_coeditor_code           HB7616
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1446
_journal_page_last               1452
_journal_paper_doi               10.1107/S2056989016014419
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Au (C18 H15 P) (C9 H10 N O S)]'
_chemical_formula_moiety         'C27 H25 Au N O P S'
_chemical_formula_sum            'C27 H25 Au N O P S'
_chemical_formula_weight         639.47
_chemical_name_systematic
'[(<i>Z</i>-<i>N</i>-(2-methylphenyl)-<i>O</i>-methylthiocarbamato-\k<i>S</i>)(triphenylphosphane)-\k<i>P</i>]gold(I)'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                96.1940(10)
_cell_angle_beta                 102.4870(10)
_cell_angle_gamma                99.4430(10)
_cell_formula_units_Z            2
_cell_length_a                   9.3884(8)
_cell_length_b                   10.0610(8)
_cell_length_c                   13.3572(11)
_cell_measurement_reflns_used    9945
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.64
_cell_measurement_theta_min      2.26
_cell_volume                     1201.60(17)
_computing_cell_refinement
;
SMART (Bruker, 2007)
;
_computing_data_collection
;
SMART (Bruker, 2007)
;
_computing_data_reduction
;
SAINT (Bruker, 2007)
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_computing_molecular_graphics
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ORTEP-3 for Windows (Farrugia, 2012), <i>QMol</i> (Gans & Shalloway,
2001),
DIAMOND (Brandenburg, 2006)
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_computing_publication_material
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publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2014/7</i> (Sheldrick, 2015)
;
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;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
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_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18394
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_diffrn_reflns_theta_max         30.602
_diffrn_reflns_theta_min         1.579
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.295
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.3676
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 1996)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.767
_exptl_crystal_description       block
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.973
_refine_diff_density_min         -1.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         7189
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0254
_refine_ls_R_factor_gt           0.0225
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0186P)^2^+1.2573P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0540
_refine_ls_wR_factor_ref         0.0551
_reflns_number_gt                6714
_reflns_number_total             7189
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7616sup1.cif
_cod_data_source_block           I
_cod_database_code               2241850
_shelx_estimated_absorpt_t_min   0.254
_shelx_estimated_absorpt_t_max   0.601
_shelx_hkl_checksum              30415
_shelx_res_checksum              29707
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