Planar tris-N-heterocyclic carbenes
Yun-Ting Wang; Meng-Ting Chang; Gene-Hsiang Lee; Shie-Ming Peng; Ching-Wen Chiu; Chem.Commun. 49 (2013) 7258–; doi:10.1039/c3cc43278e

data_7109603
_publ_section_title
;
 Planar tris-N-heterocyclic carbenes
;
_journal_name_full               Chem.Commun.
_journal_page_first              7258
_journal_paper_doi               10.1039/c3cc43278e
_journal_volume                  49
_journal_year                    2013
_chemical_formula_sum            'C76.5 H78 B3 Cl3 F12 N6 O'
_chemical_formula_weight         1464.23
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 98.6191(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.1690(3)
_cell_length_b                   35.2816(6)
_cell_length_c                   23.4175(4)
_cell_measurement_reflns_used    71682
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.05
_cell_volume                     14841.8(4)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'NONIUS COLLECT'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_diffrn_measurement_method       '\w scans'
_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  0.0503
_diffrn_reflns_av_sigmaI/netI    0.0755
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            71682
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.05
_exptl_absorpt_coefficient_mu    0.202
_exptl_absorpt_correction_T_max  0.961
_exptl_absorpt_correction_T_min  0.936
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6088
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         2.135
_refine_diff_density_min         -1.190
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1859
_refine_ls_number_reflns         26028
_refine_ls_number_restraints     263
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.2059
_refine_ls_R_factor_gt           0.1369
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0923P)^2^+81.5130P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3159
_refine_ls_wR_factor_ref         0.3466
_reflns_number_gt                12992
_reflns_number_total             26028
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc43278e.txt
_cod_data_source_block           ic15836
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C76.50 H78 B3 Cl3 F12 N6 O'
_cod_database_code               7109603