Crystal structures of the isotypic complexes bis(morpholine)gold(I) chloride and bis(morpholine)gold(I) bromide
Döring, Cindy; Jones, Peter G.; Acta Crystallographica Section E Crystallographic Communications 79 (2023) 1161–1165; doi:10.1107/S2056989023009702

data_2022947
_publ_section_title
;
 Crystal structures of the isotypic complexes bis(morpholine)gold(I)
 chloride and bis(morpholine)gold(I) bromide
;
_journal_coeditor_code           YZ2043
_journal_issue                   12
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first              1161
_journal_page_last               1165
_journal_paper_doi               10.1107/S2056989023009702
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          '[Au (C4 H9 N O)2] Br'
_chemical_formula_moiety         'C8 H18 Au N2 O2 +, Br -'
_chemical_formula_sum            'C8 H18 Au Br N2 O2'
_chemical_formula_weight         451.12
_chemical_name_systematic
;
Bis(morpholine-\k<i>N</i>)gold(I) bromide
;
_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'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                90
_cell_angle_beta                 114.595(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.8719(6)
_cell_length_b                   6.07840(17)
_cell_length_c                   11.4050(4)
_cell_measurement_reflns_used    8239
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.4630
_cell_measurement_theta_min      3.5400
_cell_volume                     1189.58(8)
_computing_cell_refinement
;
CrysAlisPro, Version 1.171.41.112a (Rigaku OD, 2022)
;
_computing_data_collection
;
CrysAlisPro,
Version 1.171.36.28 (Rigaku OD, 2022)
;
_computing_data_reduction
;
CrysAlisPro, Version 1.171.41.112a (Rigaku OD, 2022)
;
_computing_molecular_graphics
;
XP (Siemens, 1994)
;
_computing_publication_material
;
<i>SHELXL2019/3</i> (Sheldrick, 2015)
;
_computing_structure_refinement
;
<i>SHELXL2019/3</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.1419
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur, Eos'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_av_unetI/netI     0.0192
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            22827
_diffrn_reflns_theta_full        30.000
_diffrn_reflns_theta_max         30.034
_diffrn_reflns_theta_min         2.374
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    15.706
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73327
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2022)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.519
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.579
_refine_diff_density_min         -0.645
_refine_ls_extinction_coef       0.00023(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL-2019/3 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     70
_refine_ls_number_reflns         1739
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0188
_refine_ls_R_factor_gt           0.0151
_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^)+(0.0064P)^2^+1.5290P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0247
_refine_ls_wR_factor_ref         0.0256
_reflns_number_gt                1601
_reflns_number_total             1739
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            yz2043sup1.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 2022946--2022947.cif.'
_cod_original_cell_volume        1189.57(7)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2022947
_cod_database_fobs_code          2022947
_shelx_estimated_absorpt_t_min   0.366
_shelx_estimated_absorpt_t_max   0.507
_shelx_hkl_checksum              37512
_shelx_res_checksum              7148