#------------------------------------------------------------------------------
#$Date: 2020-10-06 12:33:24 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257636 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/97/7059771.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_7059771
loop_
_publ_author_name
'Jääskeläinen, Sirpa'
'Koshevoy, Igor O.'
'Suvanto, Sari'
'Ryhänen, Tiina'
'Hirva, Pipsa'
_publ_section_title
;
 Vinylimidazole coordination modes to Pt and Au metal centers
;
_journal_issue                   29
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              12762
_journal_page_last               12770
_journal_paper_doi               10.1039/D0NJ00845A
_journal_volume                  44
_journal_year                    2020
_chemical_formula_sum            'C5 H7 Au Cl4 N2'
_chemical_formula_weight         433.89
_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   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-06-24 deposited with the CCDC.	2020-06-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.8790(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.5561(4)
_cell_length_b                   8.2051(3)
_cell_length_c                   12.2809(5)
_cell_measurement_reflns_used    6100
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      37.84
_cell_measurement_theta_min      3.87
_cell_volume                     1061.26(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Diamond v.4.03 (Brandenburg, 2014)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '62mm x 62mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  'Bruker KAPPA APEX II CCD'
_diffrn_measurement_method       'φ scans and ω scans with κ offset'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0186
_diffrn_reflns_av_unetI/netI     0.0144
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14680
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.994
_diffrn_reflns_theta_min         2.463
_exptl_absorpt_coefficient_mu    14.818
_exptl_absorpt_correction_T_max  0.168
_exptl_absorpt_correction_T_min  0.103
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.716
_exptl_crystal_description       block
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.281
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.187
_refine_diff_density_max         0.466
_refine_diff_density_min         -0.812
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     152
_refine_ls_number_reflns         3092
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0230
_refine_ls_R_factor_gt           0.0148
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0128P)²+0.4195P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0318
_refine_ls_wR_factor_ref         0.0349
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2404
_reflns_number_total             3092
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj00845a2.cif
_cod_data_source_block           3
_cod_depositor_comments
;Adding full bibliography for 7059770--7059773.cif.

 Adding full bibliography for 7059770--7059773.cif.
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7059771
_shelx_shelxl_version_number     2018/3
_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   0.103
_shelx_estimated_absorpt_t_max   0.168
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_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C6 C -0.4173(3) -0.1453(4) 0.0684(2) 0.0304(10) Uani 0.793(8) 1 d . . P A 1
H6 H -0.337873 -0.094042 0.060137 0.036 Uiso 0.793(8) 1 calc R U P A 1
C7 C -0.4721(5) -0.1216(5) 0.1586(3) 0.0450(11) Uani 0.793(8) 1 d . . P A 1
H7A H -0.551635 -0.171328 0.169153 0.054 Uiso 0.793(8) 1 calc R U P A 1
H7B H -0.432630 -0.054547 0.214132 0.054 Uiso 0.793(8) 1 calc R U P A 1
C2 C -0.4090(4) -0.2849(5) -0.1052(3) 0.0255(7) Uani 0.793(8) 1 d . . P A 1
H2 H -0.324406 -0.254752 -0.118092 0.031 Uiso 0.793(8) 1 calc R U P A 1
C4 C -0.6002(8) -0.3910(18) -0.1268(8) 0.0343(10) Uani 0.793(8) 1 d . . P A 1
H4 H -0.672113 -0.448193 -0.157773 0.041 Uiso 0.793(8) 1 calc R U P A 1
C5 C -0.5907(5) -0.3104(8) -0.0322(6) 0.0311(9) Uani 0.793(8) 1 d . . P A 1
H5 H -0.655423 -0.300304 0.017500 0.037 Uiso 0.793(8) 1 calc R U P A 1
N1 N -0.4699(5) -0.2442(6) -0.0193(4) 0.0224(9) Uani 0.793(8) 1 d . . P A 1
N3 N -0.4843(5) -0.3741(6) -0.1701(4) 0.0289(8) Uani 0.793(8) 1 d . . P A 1
H3 H -0.463766 -0.416817 -0.232248 0.035 Uiso 0.793(8) 1 calc R U P A 1
C6A C -0.4912(11) -0.1879(15) 0.1046(8) 0.027(3) Uani 0.207(8) 1 d . . P A 2
H6A H -0.551391 -0.214371 0.155843 0.032 Uiso 0.207(8) 1 calc R U P A 2
C7A C -0.4039(15) -0.0890(16) 0.1361(10) 0.032(3) Uani 0.207(8) 1 d . . P A 2
H7A1 H -0.341289 -0.058495 0.087999 0.038 Uiso 0.207(8) 1 calc R U P A 2
H7A2 H -0.401248 -0.045482 0.207932 0.038 Uiso 0.207(8) 1 calc R U P A 2
C2A C -0.4177(17) -0.266(2) -0.0715(14) 0.0255(7) Uani 0.207(8) 1 d D U P A 2
H2A H -0.333847 -0.223986 -0.060182 0.031 Uiso 0.207(8) 1 calc R U P A 2
N1A N -0.5082(17) -0.263(2) -0.0001(14) 0.021(3) Uani 0.207(8) 1 d D . P A 2
C5A C -0.614(2) -0.340(4) -0.041(3) 0.0311(9) Uani 0.207(8) 1 d D U P A 2
H5A H -0.691569 -0.355571 -0.006395 0.037 Uiso 0.207(8) 1 calc R U P A 2
C4A C -0.585(3) -0.390(8) -0.140(3) 0.0343(10) Uani 0.207(8) 1 d D U P A 2
H4A H -0.639834 -0.453026 -0.188821 0.041 Uiso 0.207(8) 1 calc R U P A 2
N3A N -0.469(3) -0.338(3) -0.1619(18) 0.0289(8) Uani 0.207(8) 1 d D U P A 2
H3A H -0.432274 -0.349935 -0.223931 0.035 Uiso 0.207(8) 1 calc R U P A 2
Cl1 Cl 0.17146(5) -0.01339(7) 0.12283(5) 0.03253(13) Uani 1 1 d . . . . .
Cl4 Cl -0.13408(5) -0.34860(7) 0.09708(4) 0.03018(11) Uani 1 1 d . . . . .
Cl3 Cl 0.15391(6) -0.47144(8) 0.13770(5) 0.03478(13) Uani 1 1 d . . . . .
Cl2 Cl -0.11227(6) 0.12875(8) 0.12618(5) 0.03583(13) Uani 1 1 d . . . . .
Au1 Au 0.000000 0.000000 0.000000 0.02045(4) Uani 1 2 d S . P . .
Au2 Au 0.000000 -0.500000 0.000000 0.02134(4) Uani 1 2 d S . P . .
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 C6 N1 123.7(4) . . ?
C7 C6 H6 118.1 . . ?
N1 C6 H6 118.1 . . ?
C6 C7 H7A 120.0 . . ?
C6 C7 H7B 120.0 . . ?
H7A C7 H7B 120.0 . . ?
N3 C2 N1 108.7(4) . . ?
N3 C2 H2 125.7 . . ?
N1 C2 H2 125.7 . . ?
C5 C4 N3 105.7(7) . . ?
C5 C4 H4 127.1 . . ?
N3 C4 H4 127.1 . . ?
C4 C5 N1 107.9(6) . . ?
C4 C5 H5 126.0 . . ?
N1 C5 H5 126.0 . . ?
C2 N1 C5 107.7(5) . . ?
C2 N1 C6 124.2(4) . . ?
C5 N1 C6 128.0(5) . . ?
C2 N3 C4 109.9(6) . . ?
C2 N3 H3 125.0 . . ?
C4 N3 H3 125.0 . . ?
C7A C6A N1A 126.7(13) . . ?
C7A C6A H6A 116.6 . . ?
N1A C6A H6A 116.6 . . ?
C6A C7A H7A1 120.0 . . ?
C6A C7A H7A2 120.0 . . ?
H7A1 C7A H7A2 120.0 . . ?
N1A C2A N3A 106.6(19) . . ?
N1A C2A H2A 126.7 . . ?
N3A C2A H2A 126.7 . . ?
C2A N1A C5A 111(2) . . ?
C2A N1A C6A 122.9(16) . . ?
C5A N1A C6A 125.8(19) . . ?
C4A C5A N1A 104(3) . . ?
C4A C5A H5A 127.9 . . ?
N1A C5A H5A 127.9 . . ?
C5A C4A N3A 110(3) . . ?
C5A C4A H4A 124.8 . . ?
N3A C4A H4A 124.8 . . ?
C2A N3A C4A 107(2) . . ?
C2A N3A H3A 126.3 . . ?
C4A N3A H3A 126.3 . . ?
Cl2 Au1 Cl2 180.0 3 . ?
Cl2 Au1 Cl1 89.92(2) 3 3 ?
Cl2 Au1 Cl1 90.08(2) . 3 ?
Cl2 Au1 Cl1 90.08(2) 3 . ?
Cl2 Au1 Cl1 89.92(2) . . ?
Cl1 Au1 Cl1 180.0 3 . ?
Cl3 Au2 Cl3 180.0 . 3_545 ?
Cl3 Au2 Cl4 90.43(2) . 3_545 ?
Cl3 Au2 Cl4 89.57(2) 3_545 3_545 ?
Cl3 Au2 Cl4 89.57(2) . . ?
Cl3 Au2 Cl4 90.43(2) 3_545 . ?
Cl4 Au2 Cl4 180.0 3_545 . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C6 C7 1.299(6) . ?
C6 N1 1.430(6) . ?
C6 H6 0.9500 . ?
C7 H7A 0.9500 . ?
C7 H7B 0.9500 . ?
C2 N3 1.311(4) . ?
C2 N1 1.315(5) . ?
C2 H2 0.9500 . ?
C4 C5 1.335(6) . ?
C4 N3 1.373(5) . ?
C4 H4 0.9500 . ?
C5 N1 1.386(4) . ?
C5 H5 0.9500 . ?
N3 H3 0.8800 . ?
C6A C7A 1.27(2) . ?
C6A N1A 1.43(2) . ?
C6A H6A 0.9500 . ?
C7A H7A1 0.9500 . ?
C7A H7A2 0.9500 . ?
C2A N1A 1.340(9) . ?
C2A N3A 1.340(10) . ?
C2A H2A 0.9500 . ?
N1A C5A 1.351(10) . ?
C5A C4A 1.347(7) . ?
C5A H5A 0.9500 . ?
C4A N3A 1.349(10) . ?
C4A H4A 0.9500 . ?
N3A H3A 0.8800 . ?
Cl1 Au1 2.2790(5) . ?
Cl4 Au2 2.2795(5) . ?
Cl3 Au2 2.2766(6) . ?
Cl2 Au1 2.2738(6) . ?
