Dinuclear Au(i) N-heterocyclic carbene complexes derived from unsymmetrical azolium cyclophane salts: potential probes for live cell imaging applications.
Wedlock, Louise E.; Barnard, Peter J.; Filipovska, Aleksandra; Skelton, Brian W.; Berners-Price, Susan J; Baker, Murray V.; Dalton transactions (Cambridge, England : 2003) 45 (2016) 12221–12236; doi:10.1039/c6dt01409g

data_7039825
_publ_section_title
;
 Dinuclear Au(i) N-heterocyclic carbene complexes derived from
 unsymmetrical azolium cyclophane salts: potential probes for live cell
 imaging applications.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12221
_journal_page_last               12236
_journal_paper_doi               10.1039/c6dt01409g
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C26 H26 N4, 2(Br)'
_chemical_formula_sum            'C26 H26 Br2 N4'
_chemical_formula_weight         554.33
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2015-01-20T10:02:23-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2015-10-21 deposited with the CCDC.
2016-07-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.140(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.6464(10)
_cell_length_b                   13.5603(10)
_cell_length_c                   13.6869(10)
_cell_measurement_reflns_used    25290
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.5043
_cell_measurement_theta_min      2.5476
_cell_volume                     2329.0(3)
_computing_cell_refinement
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
        (compiled Oct 18 2006,16:28:17)
;
_computing_data_collection
;
        CrysAlis CCD, Oxford Diffraction Ltd.,
        Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
        (compiled Oct 18 2006,16:28:17)
;
_computing_data_reduction
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
        (compiled Oct 18 2006,16:28:17)
;
_computing_molecular_graphics    'Diamond (Brandenburg, K., (1999)'
_computing_publication_material  'WinGX Farrugia, L. J. (1999)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.0009
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.94
_diffrn_measurement_device_type
;
 Oxford Diffraction Xcalibur diffractometer
;
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0165628717
_diffrn_orient_matrix_UB_12      -0.022263186
_diffrn_orient_matrix_UB_13      0.0461459159
_diffrn_orient_matrix_UB_21      0.0185386037
_diffrn_orient_matrix_UB_22      0.0463002825
_diffrn_orient_matrix_UB_23      0.0191818794
_diffrn_orient_matrix_UB_31      -0.0507001308
_diffrn_orient_matrix_UB_32      0.0095546301
_diffrn_orient_matrix_UB_33      0.0148495623
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_av_unetI/netI     0.0748
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.94
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
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_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            64688
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.94
_diffrn_reflns_theta_full        30.75
_diffrn_reflns_theta_max         31.581
_diffrn_reflns_theta_min         2.556
_exptl_absorpt_coefficient_mu    3.503
_exptl_absorpt_correction_T_max  1.2228
_exptl_absorpt_correction_T_min  0.58181
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
      CrysAlis RED, Oxford Diffraction Ltd.,
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.

;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_description       plate
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.049
_refine_diff_density_min         -0.785
_refine_diff_density_rms         0.23
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         7480
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.0813
_refine_ls_R_factor_gt           0.0506
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0535P)^2^+16.7251P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.145
_refine_ls_wR_factor_ref         0.1562
_reflns_number_gt                5078
_reflns_number_total             7480
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt01409g3.cif
_cod_data_source_block           lw1p55
_cod_depositor_comments
'Adding full bibliography for 7039821--7039830.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7039825
_shelx_res_checksum              63892