#------------------------------------------------------------------------------
#$Date: 2019-11-17 13:13:25 +0200 (Sun, 17 Nov 2019) $
#$Revision: 230079 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/49/7044953.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_7044953
loop_
_publ_author_name
'Baron, Marco'
'Dall'Anese, Anna'
'Tubaro, Cristina'
'Orian, Laura'
'Di Marco, Valerio'
'Bogialli, Sara'
'Graiff, Claudia'
'Basato, Marino'
_publ_section_title
;
 A square planar gold(iii)
 bis-(1,1'-dimethyl-3,3'-methylene-diimidazol-2,2'-diylidene) trication as
 an efficient and selective receptor towards halogen anions: the
 cooperative effect of AuX and XHC interactions.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              935
_journal_page_last               945
_journal_paper_doi               10.1039/c7dt03672h
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C18 H24 Au Br3 I2 N8'
_chemical_formula_weight         1042.95
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-11-14 deposited with the CCDC.
2017-11-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.686(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.0405(8)
_cell_length_b                   11.2536(8)
_cell_length_c                   10.3517(7)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27
_cell_measurement_theta_min      2
_cell_volume                     1356.82(17)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Mercury CSD 3.5'
_computing_publication_material
'PARST M. Nardelli, J.Appl.Crystallogr.1995,28,659'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  template_ELETTRA
_diffrn_radiation_wavelength     0.700
_diffrn_reflns_av_R_equivalents  0.0550
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9679
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        24.835
_diffrn_reflns_theta_max         28.994
_diffrn_reflns_theta_min         2.003
_diffrn_source                   'Elettra Synchrotron - XRD1 BL'
_exptl_absorpt_coefficient_mu    12.137
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.67687
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.553
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             956
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.655
_refine_diff_density_min         -3.074
_refine_diff_density_rms         0.319
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     82
_refine_ls_number_reflns         1983
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0321
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0658P)²+5.3852P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0872
_refine_ls_wR_factor_ref         0.0873
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1976
_reflns_number_total             1983
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt03672h3.cif
_cod_data_source_block           Comp1_Br
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7044952--7044954.cif.
;
_cod_database_code               7044953
_shelx_shelxl_version_number     2014/7
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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
C1 C 0.5722(3) 0.6210(3) 0.1443(3) 0.0165(6) Uani 1 1 d . . .
C2 C 0.6125(4) 0.7715(4) 0.2918(4) 0.0253(7) Uani 1 1 d . . .
H2 H 0.6053 0.8418 0.3363 0.030 Uiso 1 1 calc R U .
C3 C 0.7023(3) 0.6958(3) 0.3214(3) 0.0219(7) Uani 1 1 d . . .
H3 H 0.7687 0.7034 0.3901 0.026 Uiso 1 1 calc R U .
C4 C 0.7450(4) 0.5000 0.2244(5) 0.0187(9) Uani 1 2 d S T P
H4A H 0.7709 0.5000 0.1430 0.022 Uiso 1 2 calc R U P
H4B H 0.8120 0.5000 0.2999 0.022 Uiso 1 2 calc R U P
C5 C 0.4201(4) 0.7783(4) 0.1276(4) 0.0268(8) Uani 1 1 d . . .
H5A H 0.4225 0.8259 0.0514 0.040 Uiso 1 1 calc R U .
H5B H 0.3999 0.8273 0.1941 0.040 Uiso 1 1 calc R U .
H5C H 0.3639 0.7166 0.1009 0.040 Uiso 1 1 calc R U .
N1 N 0.6759(2) 0.6045(3) 0.2289(3) 0.0177(5) Uani 1 1 d . . .
N2 N 0.5332(3) 0.7249(3) 0.1832(3) 0.0189(5) Uani 1 1 d . . .
Br1 Br 0.23480(5) 0.5000 0.10627(5) 0.02981(15) Uani 1 2 d S T P
Br2 Br 0.0000 0.5000 0.5000 0.02081(15) Uani 1 4 d S T P
I1 I 0.41378(3) 0.5000 0.38314(3) 0.02371(12) Uani 1 2 d S T P
Au1 Au 0.5000 0.5000 0.0000 0.01359(10) Uani 1 4 d S T 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'
I I -0.4742 1.8119 '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
N1 C1 N2 105.1(3) . .
N1 C1 Au1 122.4(3) . .
N2 C1 Au1 132.4(2) . .
C3 C2 N2 107.1(3) . .
C3 C2 H2 126.5 . .
N2 C2 H2 126.5 . .
C2 C3 N1 106.4(3) . .
C2 C3 H3 126.8 . .
N1 C3 H3 126.8 . .
N1 C4 N1 108.6(4) 6_565 .
N1 C4 H4A 110.0 6_565 .
N1 C4 H4A 110.0 . .
N1 C4 H4B 110.0 6_565 .
N1 C4 H4B 110.0 . .
H4A C4 H4B 108.4 . .
N2 C5 H5A 109.5 . .
N2 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
N2 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C1 N1 C3 111.1(3) . .
C1 N1 C4 122.6(3) . .
C3 N1 C4 126.2(3) . .
C1 N2 C2 110.4(3) . .
C1 N2 C5 126.4(3) . .
C2 N2 C5 123.1(3) . .
C1 Au1 C1 180.0 . 5_665
C1 Au1 C1 83.50(19) . 6_565
C1 Au1 C1 96.50(19) 5_665 6_565
C1 Au1 C1 96.50(19) . 2_655
C1 Au1 C1 83.50(19) 5_665 2_655
C1 Au1 C1 180.0 6_565 2_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.344(4) .
C1 N2 1.358(4) .
C1 Au1 2.045(3) .
C2 C3 1.350(6) .
C2 N2 1.381(5) .
C2 H2 0.9300 .
C3 N1 1.385(5) .
C3 H3 0.9300 .
C4 N1 1.448(4) 6_565
C4 N1 1.448(4) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 N2 1.466(5) .
C5 H5A 0.9600 .
C5 H5B 0.9600 .
C5 H5C 0.9600 .
I1 I1 2.7600(7) 5_666
Au1 C1 2.045(3) 5_665
Au1 C1 2.045(3) 6_565
Au1 C1 2.045(3) 2_655
