#------------------------------------------------------------------------------
#$Date: 2020-06-05 13:49:43 +0300 (Fri, 05 Jun 2020) $
#$Revision: 252794 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/41/7704116.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7704116
loop_
_publ_author_name
'Ruiz, Javier'
'Sol, Daniel'
'Mateo, María A'
'Vivanco, Marilín'
'Badía-Laiño, Rosana'
_publ_section_title
;
 A new approach to the synthesis of trinuclear gold(i) imidazolate
 complexes and their silver(i)-induced photoluminescence behavior.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6561
_journal_page_last               6565
_journal_paper_doi               10.1039/d0dt01246g
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C12 H14 Au Cl N2'
_chemical_formula_sum            'C12 H14 Au Cl N2'
_chemical_formula_weight         418.67
_chemical_name_common            'DS-603 - 18RPA006'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2019-09-23 deposited with the CCDC.	2020-04-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.2034(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.7911(2)
_cell_length_b                   11.5080(2)
_cell_length_c                   11.9686(2)
_cell_measurement_reflns_used    7618
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      29.7866
_cell_measurement_theta_min      2.4561
_cell_volume                     1347.58(4)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'Bruker APEX3 software'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 882)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker AXS X8 APEX-II'
_diffrn_measurement_method       'φ or ω oscillation scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            29419
_diffrn_reflns_theta_full        32.11
_diffrn_reflns_theta_max         32.11
_diffrn_reflns_theta_min         2.46
_diffrn_source                   'sealed x-ray tube'
_diffrn_source_type              'SIEMENS KFN MO 2K-90'
_exptl_absorpt_coefficient_mu    11.091
_exptl_absorpt_correction_T_max  0.43
_exptl_absorpt_correction_T_min  0.33
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.064
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.090
_refine_diff_density_max         1.549
_refine_diff_density_min         -1.014
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         4724
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0282
_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/[σ²(Fo²)+(0.0226P)²+0.5484P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0517
_refine_ls_wR_factor_ref         0.0560
_reflns_number_gt                3656
_reflns_number_total             4724
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt01246g2.cif
_cod_data_source_block           18RPA006
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7704114--7704117.cif.
;
_cod_database_code               7704116
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au Au1 0.46829(2) 0.40829(2) 0.36883(2) 0.02132(4) Uani d . . . 1 . .
Cl Cl1 0.62479(9) 0.51419(8) 0.27447(8) 0.0296(2) Uani d . . . 1 . .
C C1 0.3441(3) 0.2984(3) 0.4414(3) 0.0214(7) Uani d . . . 1 . .
N N2 0.2993(3) 0.1980(2) 0.3937(2) 0.0208(6) Uani d . . . 1 . .
C C3 0.2292(3) 0.1307(3) 0.4695(3) 0.0223(7) Uani d . . . 1 . .
C C4 0.2298(4) 0.1926(3) 0.5649(3) 0.0274(8) Uani d . . . 1 . .
H H4 0.189851 0.170524 0.632795 0.033 Uiso calc U . R 1 . .
N N5 0.2996(3) 0.2947(3) 0.5451(3) 0.0266(7) Uani d . . . 1 . .
H H5 0.315(4) 0.363(4) 0.590(3) 0.032 Uiso d U . . 1 . .
C C6 0.3185(4) 0.1695(3) 0.2780(3) 0.0246(8) Uani d . . . 1 . .
C C7 0.4360(5) 0.1107(3) 0.2507(4) 0.0353(10) Uani d . . . 1 . .
C C8 0.4515(7) 0.0877(4) 0.1375(5) 0.0590(16) Uani d . . . 1 . .
H H8 0.529832 0.046572 0.114865 0.071 Uiso calc U . R 1 . .
C C9 0.3552(8) 0.1235(4) 0.0581(4) 0.0655(18) Uani d . . . 1 . .
H H9 0.368303 0.107412 -0.018586 0.079 Uiso calc U . R 1 . .
C C10 0.2416(6) 0.1815(4) 0.0884(4) 0.0519(14) Uani d . . . 1 . .
H H10 0.17614 0.204961 0.032222 0.062 Uiso calc U . R 1 . .
C C11 0.2191(4) 0.2073(3) 0.1996(3) 0.0313(9) Uani d . . . 1 . .
C C12 0.5408(4) 0.0755(4) 0.3382(4) 0.0474(12) Uani d . . . 1 . .
H H12A 0.604047 0.019579 0.306409 0.071 Uiso calc U . R 1 . .
H H12B 0.495449 0.039692 0.401094 0.071 Uiso calc U . R 1 . .
H H12C 0.59175 0.14424 0.36442 0.071 Uiso calc U . R 1 . .
C C13 0.0974(4) 0.2752(4) 0.2349(4) 0.0443(11) Uani d . . . 1 . .
H H13A 0.041967 0.297993 0.168599 0.067 Uiso calc U . R 1 . .
H H13B 0.12831 0.344924 0.27553 0.067 Uiso calc U . R 1 . .
H H13C 0.042512 0.227061 0.283624 0.067 Uiso calc U . R 1 . .
C C14 0.1745(4) 0.0132(3) 0.4411(3) 0.0290(8) Uani d . . . 1 . .
H H14A 0.10485 0.019796 0.380367 0.044 Uiso calc U . R 1 . .
H H14B 0.133518 -0.020719 0.507014 0.044 Uiso calc U . R 1 . .
H H14C 0.249003 -0.03668 0.417207 0.044 Uiso calc U . R 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'
Cl Cl 0.1484 0.1585 '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
C1 Au1 Cl1 . . 172.39(10) ?
N5 C1 N2 . . 104.7(3) ?
N5 C1 Au1 . . 131.2(3) ?
N2 C1 Au1 . . 123.7(2) ?
C1 N2 C3 . . 111.0(3) ?
C1 N2 C6 . . 123.1(3) ?
C3 N2 C6 . . 125.8(3) ?
C4 C3 N2 . . 105.8(3) ?
C4 C3 C14 . . 131.6(3) ?
N2 C3 C14 . . 122.5(3) ?
C3 C4 N5 . . 106.8(3) ?
C3 C4 H4 . . 126.6 ?
N5 C4 H4 . . 126.6 ?
C1 N5 C4 . . 111.6(3) ?
C1 N5 H5 . . 116.(2) ?
C4 N5 H5 . . 132.(2) ?
C7 C6 C11 . . 123.9(4) ?
C7 C6 N2 . . 118.6(3) ?
C11 C6 N2 . . 117.4(3) ?
C6 C7 C8 . . 116.4(5) ?
C6 C7 C12 . . 121.4(4) ?
C8 C7 C12 . . 122.2(4) ?
C9 C8 C7 . . 121.2(5) ?
C9 C8 H8 . . 119.4 ?
C7 C8 H8 . . 119.4 ?
C10 C9 C8 . . 120.6(5) ?
C10 C9 H9 . . 119.7 ?
C8 C9 H9 . . 119.7 ?
C9 C10 C11 . . 121.5(5) ?
C9 C10 H10 . . 119.3 ?
C11 C10 H10 . . 119.3 ?
C10 C11 C6 . . 116.4(4) ?
C10 C11 C13 . . 122.6(4) ?
C6 C11 C13 . . 121.0(4) ?
C7 C12 H12A . . 109.5 ?
C7 C12 H12B . . 109.5 ?
H12A C12 H12B . . 109.5 ?
C7 C12 H12C . . 109.5 ?
H12A C12 H12C . . 109.5 ?
H12B C12 H12C . . 109.5 ?
C11 C13 H13A . . 109.5 ?
C11 C13 H13B . . 109.5 ?
H13A C13 H13B . . 109.5 ?
C11 C13 H13C . . 109.5 ?
H13A C13 H13C . . 109.5 ?
H13B C13 H13C . . 109.5 ?
C3 C14 H14A . . 109.5 ?
C3 C14 H14B . . 109.5 ?
H14A C14 H14B . . 109.5 ?
C3 C14 H14C . . 109.5 ?
H14A C14 H14C . . 109.5 ?
H14B C14 H14C . . 109.5 ?
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 C1 . 1.978(3) ?
Au1 Cl1 . 2.2895(9) ?
C1 N5 . 1.332(4) ?
C1 N2 . 1.354(4) ?
N2 C3 . 1.393(4) ?
N2 C6 . 1.442(4) ?
C3 C4 . 1.346(5) ?
C3 C14 . 1.489(5) ?
C4 N5 . 1.384(5) ?
C4 H4 . 0.95 ?
N5 H5 . 0.96(4) ?
C6 C7 . 1.384(5) ?
C6 C11 . 1.395(5) ?
C7 C8 . 1.394(6) ?
C7 C12 . 1.494(7) ?
C8 C9 . 1.375(9) ?
C8 H8 . 0.95 ?
C9 C10 . 1.358(8) ?
C9 H9 . 0.95 ?
C10 C11 . 1.390(6) ?
C10 H10 . 0.95 ?
C11 C13 . 1.499(6) ?
C12 H12A . 0.98 ?
C12 H12B . 0.98 ?
C12 H12C . 0.98 ?
C13 H13A . 0.98 ?
C13 H13B . 0.98 ?
C13 H13C . 0.98 ?
C14 H14A . 0.98 ?
C14 H14B . 0.98 ?
C14 H14C . 0.98 ?
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
N5 H5 Cl1 3_666 0.96(4) 2.21(4) 3.151(3) 164.(3) ?
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
N5 C1 N2 C3 . . . . -1.3(4) ?
Au1 C1 N2 C3 . . . . 171.7(2) ?
N5 C1 N2 C6 . . . . 176.3(3) ?
Au1 C1 N2 C6 . . . . -10.7(5) ?
C1 N2 C3 C4 . . . . 0.9(4) ?
C6 N2 C3 C4 . . . . -176.7(3) ?
C1 N2 C3 C14 . . . . -177.0(3) ?
C6 N2 C3 C14 . . . . 5.4(5) ?
N2 C3 C4 N5 . . . . -0.2(4) ?
C14 C3 C4 N5 . . . . 177.5(4) ?
N2 C1 N5 C4 . . . . 1.2(4) ?
Au1 C1 N5 C4 . . . . -171.0(3) ?
C3 C4 N5 C1 . . . . -0.7(4) ?
C1 N2 C6 C7 . . . . 89.7(4) ?
C3 N2 C6 C7 . . . . -93.0(4) ?
C1 N2 C6 C11 . . . . -87.8(4) ?
C3 N2 C6 C11 . . . . 89.5(4) ?
C11 C6 C7 C8 . . . . -1.2(6) ?
N2 C6 C7 C8 . . . . -178.5(3) ?
C11 C6 C7 C12 . . . . 178.1(4) ?
N2 C6 C7 C12 . . . . 0.8(5) ?
C6 C7 C8 C9 . . . . 0.9(7) ?
C12 C7 C8 C9 . . . . -178.4(4) ?
C7 C8 C9 C10 . . . . -0.6(8) ?
C8 C9 C10 C11 . . . . 0.4(7) ?
C9 C10 C11 C6 . . . . -0.6(6) ?
C9 C10 C11 C13 . . . . 177.6(4) ?
C7 C6 C11 C10 . . . . 1.0(5) ?
N2 C6 C11 C10 . . . . 178.3(3) ?
C7 C6 C11 C13 . . . . -177.2(4) ?
N2 C6 C11 C13 . . . . 0.1(5) ?
