#------------------------------------------------------------------------------
#$Date: 2020-10-06 12:33:24 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257636 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/97/7059772.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_7059772
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_moiety         'C5 H7 N2, Au Br4'
_chemical_formula_sum            'C5 H7 Au Br4 N2'
_chemical_formula_weight         611.73
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_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                110.7660(10)
_cell_angle_beta                 92.5480(10)
_cell_angle_gamma                102.5670(10)
_cell_formula_units_Z            2
_cell_length_a                   7.8576(3)
_cell_length_b                   8.7084(3)
_cell_length_c                   9.5630(3)
_cell_measurement_reflns_used    8592
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.18
_cell_measurement_theta_min      2.58
_cell_volume                     591.87(4)
_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 0.991
_diffrn_measured_fraction_theta_max 0.977
_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  0.0205
_diffrn_reflns_av_unetI/netI     0.0213
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11784
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.203
_diffrn_reflns_theta_min         2.742
_exptl_absorpt_coefficient_mu    25.884
_exptl_absorpt_correction_T_max  0.168
_exptl_absorpt_correction_T_min  0.033
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    3.433
_exptl_crystal_description       block
_exptl_crystal_F_000             540
_exptl_crystal_size_max          0.414
_exptl_crystal_size_mid          0.229
_exptl_crystal_size_min          0.107
_refine_diff_density_max         0.608
_refine_diff_density_min         -1.187
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     112
_refine_ls_number_reflns         4085
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0195
_refine_ls_R_factor_gt           0.0158
_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)+(0.0152P)²+0.2740P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0354
_refine_ls_wR_factor_ref         0.0365
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3718
_reflns_number_total             4085
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj00845a2.cif
_cod_data_source_block           4
_cod_depositor_comments
;Adding full bibliography for 7059770--7059773.cif.

 Adding full bibliography for 7059770--7059773.cif.
;
_cod_database_code               7059772
_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   0.033
_shelx_estimated_absorpt_t_max   0.168
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
C2 C 0.3608(4) 0.6214(3) 0.7577(3) 0.0288(5) Uani 1 1 d . . . . .
H2 H 0.405907 0.669424 0.687794 0.035 Uiso 1 1 calc R U . . .
C4 C 0.3200(4) 0.5794(3) 0.9690(3) 0.0330(6) Uani 1 1 d . . . . .
H4 H 0.333037 0.594882 1.072750 0.040 Uiso 1 1 calc R U . . .
C5 C 0.2050(4) 0.4549(3) 0.8580(3) 0.0271(5) Uani 1 1 d . . . . .
H5 H 0.120950 0.364247 0.868354 0.032 Uiso 1 1 calc R U . . .
C6 C 0.1414(4) 0.3799(4) 0.5787(3) 0.0311(6) Uani 1 1 d . . . . .
H6 H 0.168458 0.418941 0.499374 0.037 Uiso 1 1 calc R U . . .
C7 C 0.0260(4) 0.2375(4) 0.5456(4) 0.0425(7) Uani 1 1 d . . . . .
H7A H -0.004181 0.194727 0.622229 0.051 Uiso 1 1 calc R U . . .
H7B H -0.028847 0.175436 0.444534 0.051 Uiso 1 1 calc R U . . .
N1 N 0.2305(3) 0.4819(2) 0.7257(2) 0.0212(4) Uani 1 1 d . . . . .
N3 N 0.4153(3) 0.6802(3) 0.9028(3) 0.0342(5) Uani 1 1 d . . . . .
H3 H 0.498949 0.776312 0.952613 0.041 Uiso 1 1 d R U . . .
Br1 Br 0.89138(3) -0.29781(3) -0.15845(3) 0.02407(5) Uani 1 1 d . . . . .
Br2 Br 1.24135(3) 0.02068(3) -0.14702(3) 0.02633(5) Uani 1 1 d . . . . .
Br3 Br 0.66618(3) -0.00454(3) 0.71817(3) 0.02507(5) Uani 1 1 d . . . . .
Br4 Br 0.58547(3) 0.30720(3) 0.60517(3) 0.02552(5) Uani 1 1 d . . . . .
Au1 Au 1.000000 0.000000 0.000000 0.01717(3) Uani 1 2 d S . P . .
Au2 Au 0.500000 0.000000 0.500000 0.01678(3) 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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 C2 N1 107.8(2) . . ?
N3 C2 H2 126.1 . . ?
N1 C2 H2 126.1 . . ?
C5 C4 N3 106.1(2) . . ?
C5 C4 H4 126.9 . . ?
N3 C4 H4 126.9 . . ?
C4 C5 N1 107.6(2) . . ?
C4 C5 H5 126.2 . . ?
N1 C5 H5 126.2 . . ?
C7 C6 N1 124.4(3) . . ?
C7 C6 H6 117.8 . . ?
N1 C6 H6 117.8 . . ?
C6 C7 H7A 120.0 . . ?
C6 C7 H7B 120.0 . . ?
H7A C7 H7B 120.0 . . ?
C2 N1 C5 108.1(2) . . ?
C2 N1 C6 124.3(2) . . ?
C5 N1 C6 127.6(2) . . ?
C2 N3 C4 110.3(2) . . ?
C2 N3 H3 124.7 . . ?
C4 N3 H3 124.8 . . ?
Br2 Au1 Br2 180.000(12) . 2_755 ?
Br2 Au1 Br1 90.260(8) . 2_755 ?
Br2 Au1 Br1 89.739(8) 2_755 2_755 ?
Br2 Au1 Br1 89.740(8) . . ?
Br2 Au1 Br1 90.260(8) 2_755 . ?
Br1 Au1 Br1 180.0 2_755 . ?
Br4 Au2 Br4 180.0 . 2_656 ?
Br4 Au2 Br3 90.289(8) . 2_656 ?
Br4 Au2 Br3 89.711(8) 2_656 2_656 ?
Br4 Au2 Br3 89.711(8) . . ?
Br4 Au2 Br3 90.288(8) 2_656 . ?
Br3 Au2 Br3 180.0 2_656 . ?
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
C2 N3 1.311(4) . ?
C2 N1 1.336(3) . ?
C2 H2 0.9500 . ?
C4 C5 1.338(4) . ?
C4 N3 1.372(4) . ?
C4 H4 0.9500 . ?
C5 N1 1.382(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.291(4) . ?
C6 N1 1.419(3) . ?
C6 H6 0.9500 . ?
C7 H7A 0.9500 . ?
C7 H7B 0.9500 . ?
N3 H3 0.8998 . ?
Br1 Au1 2.4260(2) . ?
Br2 Au1 2.4236(2) . ?
Br3 Au2 2.4286(2) . ?
Br4 Au2 2.4227(2) . ?
