Crystal structure of chlorido(2-{[2-(phenylcarbamothioyl)hydrazin-1-ylidene](pyridin-2-yl)methyl}pyridin-1-ium)gold(I) chloride sesquihydrate
Gatto, Claudia C.; Lima, Iariane J.; Acta Crystallographica Section E 71 (2015) 1070–1072; doi:10.1107/S2056989015015480

data_2241047
_publ_section_title
;
 Crystal structure of
 chlorido(2-{[2-(phenylcarbamothioyl)hydrazin-1-ylidene](pyridin-2-yl)methyl}pyridin-1-ium)gold(I)
 chloride sesquihydrate
;
_journal_coeditor_code           ZL2637
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1070
_journal_page_last               1072
_journal_paper_doi               10.1107/S2056989015015480
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Au Cl (C18 H16 N5 S)] Cl , 1.5H2 O'
_chemical_formula_moiety         'C18 H19 Au Cl2 N5 O1.5 S'
_chemical_formula_sum            'C18 H19 Au Cl2 N5 O1.5 S'
_chemical_formula_weight         629.31
_chemical_melting_point          491
_chemical_name_systematic
'Chlorido(2-{[2-(phenylcarbamothioyl)hydrazin-1-ylidene](pyridin-2-yl)methyl}pyridin-1-ium)gold(I) chloride sesquihydrate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 110.1740(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   31.0939(7)
_cell_length_b                   12.2704(3)
_cell_length_c                   11.8851(3)
_cell_measurement_reflns_used    4811
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.20
_cell_measurement_theta_min      2.67
_cell_volume                     4256.38(18)
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
DIAMOND (Crystal Impact, 2014)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL-2014/7 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXTL (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker CCD SMART APEXII'
_diffrn_measurement_method       'phi & omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            15424
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.407
_diffrn_reflns_theta_min         1.800
_exptl_absorpt_coefficient_mu    7.284
_exptl_absorpt_correction_T_max  0.4286
_exptl_absorpt_correction_T_min  0.2737
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2009)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.964
_exptl_crystal_description       Block
_exptl_crystal_F_000             2424
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.973
_refine_diff_density_min         -0.783
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4345
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.974
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0310
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0364P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0649
_refine_ls_wR_factor_ref         0.0718
_reflns_number_gt                3220
_reflns_number_total             4345
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zl2637sup1.cf
_cod_data_source_block           I
_cod_database_code               2241047
_shelx_estimated_absorpt_t_min   0.274
_shelx_estimated_absorpt_t_max   0.429
_shelx_hkl_checksum              40204
_shelx_res_checksum              97535
_cod_database_fobs_code 2241047