New monoclinic form of {<i>O</i>-Ethyl <i>N</i>-(4-nitro-phen-yl)thio-carbamato-κ<i>S</i>}(tri-4-tolyl-phosphane-κ<i>P</i>)gold(I): crystal structure and Hirshfeld surface analysis.
Kuan, Fong Sheen; Jotani, Mukesh M.; Tiekink, Edward R. T.; Acta crystallographica. Section E, Crystallographic communications 73 (2017) 1465–1471; doi:10.1107/S2056989017012865

data_2311423
_publ_section_title
;
 New monoclinic form of {<i>O</i>-Ethyl
 <i>N</i>-(4-nitro-phen-yl)thio-carbamato-\k<i>S</i>}(tri-4-tolyl-phosphane-\k<i>P</i>)gold(I):
 crystal structure and Hirshfeld surface analysis.
;
_journal_coeditor_code           HB7703
_journal_issue                   'Pt 10'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              1465
_journal_page_last               1471
_journal_paper_doi               10.1107/S2056989017012865
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          '[Au (C9 H9 N2 O3 S) (C21 H21 P)]'
_chemical_formula_moiety         'C30 H30 Au N2 O3 P S'
_chemical_formula_sum            'C30 H30 Au N2 O3 P S'
_chemical_formula_weight         726.55
_chemical_name_systematic
;{<i>O</i>-Ethyl
<i>N</i>-(4-nitrophenyl)thiocarbamato-\k<i>S</i>}(tri-4-tolylphosphane-\k<i>P</i>)gold(I)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 99.924(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.8815(6)
_cell_length_b                   14.0448(9)
_cell_length_c                   21.2332(13)
_cell_measurement_reflns_used    7098
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      28.221
_cell_measurement_theta_min      2.429
_cell_volume                     2902.7(3)
_computing_cell_refinement
;
SAINT (Bruker, 2000)
;
_computing_data_collection
;
SMART (Bruker, 2000)
;
_computing_data_reduction
;
SAINT (Bruker, 2000)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012),  DIAMOND (Brandenburg,
2006)
and <i>QMol</i> (Gans & Shalloway, 2001)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2014/7</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker AXS SMART CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            23909
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         29.971
_diffrn_reflns_theta_min         1.947
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.229
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.421
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2000)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.663
_exptl_crystal_description       block
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.110
_refine_diff_density_max         1.159
_refine_diff_density_min         -0.784
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.947
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         8412
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.947
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0307
_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^)+(0.0423P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0724
_refine_ls_wR_factor_ref         0.0780
_reflns_number_gt                6748
_reflns_number_total             8412
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7703sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2311423
_shelx_estimated_absorpt_t_min   0.333
_shelx_estimated_absorpt_t_max   0.597
_shelx_hkl_checksum              25035
_shelx_res_checksum              13781