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.
Baron, Marco; Dall'Anese, Anna; Tubaro, Cristina; Orian, Laura; Di Marco, Valerio; Bogialli, Sara; Graiff, Claudia; Basato, Marino; Dalton transactions (Cambridge, England : 2003) 47 (2018) 935–945; doi:10.1039/c7dt03672h

data_7044954
_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            'C22 H30 Au I9 N10'
_chemical_formula_weight         1773.62
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90
_cell_angle_gamma                90
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_cell_length_c                   27.057(2)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      3
_cell_volume                     8597.6(11)
_computing_cell_refinement       'APEX-II (2008)'
_computing_data_collection       'APEX-II (2008)'
_computing_data_reduction        'SAINT (2008)'
_computing_molecular_graphics    'Mercury CSD 3.5'
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'PARST M. Nardelli, J.Appl.Crystallogr.1995,28,659'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
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_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX II'
_diffrn_measurement_method       omega-scan
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_diffrn_reflns_number            126682
_diffrn_reflns_point_group_measured_fraction_full 1.000
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_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    9.913
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_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_colour            brown
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_exptl_crystal_density_meas      ?
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0586P)^2^+76.0201P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1285
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_reflns_Friedel_coverage         0.000
_reflns_number_gt                6582
_reflns_number_total             11903
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt03672h3.cif
_cod_data_source_block           comp_1_I
_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_original_cell_volume        8597.5(11)
_cod_database_code               7044954
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              95978