The solution stability of copper(i) and silver(i) complexes with N-heterocyclic carbenes.
Amendola, Valeria; Bergamaschi, Greta; Boiocchi, Massimo; Fabbrizzi, Luigi; Fusco, Nadia; Dalton transactions (Cambridge, England : 2003) 40 (2011) 8367–8376; doi:10.1039/c1dt10894h

data_7016563
_publ_section_title
;
 The solution stability of copper(i) and silver(i) complexes with
 N-heterocyclic carbenes.
;
_journal_issue                   33
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8367
_journal_page_last               8376
_journal_paper_doi               10.1039/c1dt10894h
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C45 H45 N6, 7.70 (H2 O), 3 (Br)'
_chemical_formula_sum            'C45 H60.4 Br3 N6 O7.7'
_chemical_formula_weight         1048.38
_chemical_name_common
;
12,14,16,52,54,56-Hexamethyl-1,5(1,3,5)-tribenzena-
3,7,10(1,3)-tri-benzimidazoliabicyclo(3.3.3)undecaphane tribromide
7.7hydrate
;
_chemical_name_systematic
;
?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 120.487(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.808(2)
_cell_length_b                   17.0480(18)
_cell_length_c                   15.9333(17)
_cell_measurement_reflns_used    4342
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      2
_cell_volume                     5104.7(9)
_computing_cell_refinement       'SAINT (Bruker-Axs Inc)'
_computing_data_collection       'SMART (Bruker-Axs Inc)'
_computing_data_reduction        'SAINT (Bruker-Axs Inc)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker-Axs Smart-Apex CCD'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_sigmaI/netI    0.0396
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20614
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.48
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    2.424
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.72
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'platy prism'
_exptl_crystal_F_000             2156
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.995
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         4666
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0909
_refine_ls_R_factor_gt           0.0716
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1556P)^2^+3.8700P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2118
_refine_ls_wR_factor_ref         0.2331
_reflns_number_gt                3442
_reflns_number_total             4666
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c1dt10894h.txt
_cod_data_source_block           '[LH3]_Br'
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_original_formula_sum        'C45 H60.40 Br3 N6 O7.70'
_cod_database_code               7016563