#------------------------------------------------------------------------------
#$Date: 2024-01-07 13:50:06 +0200 (Sun, 07 Jan 2024) $
#$Revision: 288940 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/29/2022947.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2022947
loop_
_publ_author_name
'Döring, Cindy'
'Jones, Peter G.'
_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-κN)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
;
SHELXL2019/3 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2019/3 (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       'ω 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+0.001xFc²λ³/sin(2θ)]^-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/[σ²(Fo²)+(0.0064P)²+1.5290P] where P=(Fo²+2Fc²)/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 > 2σ(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_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.366
_shelx_estimated_absorpt_t_max   0.507
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
'-x, -y, -z'
'-x, y, -z-1/2'
'-x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au Au1 0.500000 0.500000 0.500000 0.01205(4) Uani d 1 . .
Br Br1 0.500000 -0.09457(5) 0.750000 0.01529(7) Uani d 1 . .
N N11 0.42269(10) 0.2957(3) 0.53179(17) 0.0124(4) Uani d 1 . .
H H01 0.4507(13) 0.183(4) 0.578(2) 0.015 Uiso d 1 . .
C C12 0.36012(12) 0.2040(4) 0.4122(2) 0.0153(4) Uani d 1 . .
H H12A 0.330978 0.088952 0.435159 0.018 Uiso calc 1 . .
H H12B 0.383632 0.135900 0.357941 0.018 Uiso calc 1 . .
C C13 0.30529(12) 0.3856(4) 0.33819(19) 0.0154(4) Uani d 1 . .
H H13A 0.334174 0.494886 0.310626 0.018 Uiso calc 1 . .
H H13B 0.263473 0.323130 0.259703 0.018 Uiso calc 1 . .
O O14 0.27109(9) 0.4933(3) 0.41320(14) 0.0163(3) Uani d 1 . .
C C15 0.33036(12) 0.5800(4) 0.52921(19) 0.0148(4) Uani d 1 . .
H H15A 0.305701 0.652157 0.580629 0.018 Uiso calc 1 . .
H H15B 0.360713 0.692559 0.507110 0.018 Uiso calc 1 . .
C C16 0.38456(11) 0.4011(4) 0.60869(19) 0.0130(4) Uani d 1 . .
H H16A 0.424643 0.464628 0.688740 0.016 Uiso calc 1 . .
H H16B 0.354807 0.289658 0.632976 0.016 Uiso calc 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N11 Au1 N11 5_666 . 180.00(7) y
C16 N11 C12 . . 107.83(16) y
C16 N11 Au1 . . 113.28(14) y
C12 N11 Au1 . . 114.42(13) y
C16 N11 H01 . . 107.2(15) ?
C12 N11 H01 . . 107.6(16) ?
Au1 N11 H01 . . 106.2(15) ?
N11 C12 C13 . . 109.65(18) ?
N11 C12 H12A . . 109.7 ?
C13 C12 H12A . . 109.7 ?
N11 C12 H12B . . 109.7 ?
C13 C12 H12B . . 109.7 ?
H12A C12 H12B . . 108.2 ?
O14 C13 C12 . . 112.10(17) ?
O14 C13 H13A . . 109.2 ?
C12 C13 H13A . . 109.2 ?
O14 C13 H13B . . 109.2 ?
C12 C13 H13B . . 109.2 ?
H13A C13 H13B . . 107.9 ?
C13 O14 C15 . . 110.40(15) y
O14 C15 C16 . . 111.31(19) ?
O14 C15 H15A . . 109.4 ?
C16 C15 H15A . . 109.4 ?
O14 C15 H15B . . 109.4 ?
C16 C15 H15B . . 109.4 ?
H15A C15 H15B . . 108.0 ?
N11 C16 C15 . . 109.18(16) ?
N11 C16 H16A . . 109.8 ?
C15 C16 H16A . . 109.8 ?
N11 C16 H16B . . 109.8 ?
C15 C16 H16B . . 109.8 ?
H16A C16 H16B . . 108.3 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Au1 N11 5_666 2.0598(18) ?
Au1 N11 . 2.0598(18) y
N11 C16 . 1.491(3) y
N11 C12 . 1.491(3) y
N11 H01 . 0.89(2) ?
C12 C13 . 1.508(3) ?
C12 H12A . 0.9900 ?
C12 H12B . 0.9900 ?
C13 O14 . 1.427(2) y
C13 H13A . 0.9900 ?
C13 H13B . 0.9900 ?
O14 C15 . 1.431(3) y
C15 C16 . 1.509(3) ?
C15 H15A . 0.9900 ?
C15 H15B . 0.9900 ?
C16 H16A . 0.9900 ?
C16 H16B . 0.9900 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N11 H01 Br1 . 0.89(2) 2.46(2) 3.3056(18) 159.0(19) yes
C12 H12B Br1 5_656 0.99 2.94 3.860(2) 154.7 yes
C16 H16A Br1 1_565 0.99 2.98 3.717(2) 132.4 yes
C13 H13B O14 8_546 0.99 2.70 3.542(3) 143.7 yes
C15 H15A O14 7_566 0.99 2.61 3.446(3) 141.6 yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C16 N11 C12 C13 . . . . 58.0(2) ?
Au1 N11 C12 C13 . . . . -68.99(18) y
N11 C12 C13 O14 . . . . -58.0(2) ?
C12 C13 O14 C15 . . . . 57.3(2) ?
C13 O14 C15 C16 . . . . -58.2(2) ?
C12 N11 C16 C15 . . . . -59.1(2) ?
Au1 N11 C16 C15 . . . . 68.54(19) y
O14 C15 C16 N11 . . . . 60.1(2) ?
