Metal complexes with di(N-heterocyclic carbene) ligands bearing a rigid ortho-, meta or para-phenylene bridge.
Monticelli, Marco; Tubaro, Cristina; Baron, Marco; Basato, Marino; Sgarbossa, Paolo; Graiff, Claudia; Accorsi, Gianluca; Pell, Thomas P.; Wilson, David J. D.; Barnard, Peter J.; Dalton transactions (Cambridge, England : 2003) 45 (2016) 9540–9552; doi:10.1039/c6dt01129b

data_7039206
_publ_section_title
;
 Metal complexes with di(N-heterocyclic carbene) ligands bearing a rigid
 ortho-, meta or para-phenylene bridge.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9540
_journal_page_last               9552
_journal_paper_doi               10.1039/c6dt01129b
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C30 H31 Au2 F12 N9 P2'
_chemical_formula_weight         1201.51
_space_group_crystal_system      orthorhombic
_space_group_IT_number           63
_space_group_name_Hall           '-C 2c 2'
_space_group_name_H-M_alt        'C m c m'
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-04-21 deposited with the CCDC.
2016-05-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.899(3)
_cell_length_b                   17.022(5)
_cell_length_c                   17.781(5)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      5
_cell_volume                     3904.1(18)
_computing_cell_refinement       'APEX-II (2008)'
_computing_data_collection       'APEX-II (2008)'
_computing_data_reduction        'SAINT (2008)'
_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-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX II'
_diffrn_measurement_method       omega-scan
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0618
_diffrn_reflns_av_unetI/netI     0.0345
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            30846
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.611
_diffrn_reflns_theta_min         1.981
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    7.682
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.3729
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker APEX II SADABS, 2008'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.044
_exptl_crystal_description       prism
_exptl_crystal_F_000             2280
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.222
_refine_diff_density_min         -1.388
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     140
_refine_ls_number_reflns         3213
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0304
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0404P)^2^+6.1703P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0805
_refine_ls_wR_factor_ref         0.0845
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2638
_reflns_number_total             3213
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt01129b1.cif
_cod_data_source_block           comp2a
_cod_depositor_comments
'Adding full bibliography for 7039203--7039208.cif.'
_cod_original_cell_volume        3904.2(18)
_cod_database_code               7039206
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              4340