Triazine Annelated NHC Featuring Unprecedented Coordination Versatility
Buck, Dominik M.; Kunz, Doris; Organometallics 34 (2015) 5335–; doi:10.1021/acs.organomet.5b00805

data_4088015
_publ_section_title
;
 Triazine Annelated NHC Featuring Unprecedented Coordination Versatility
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              5335
_journal_paper_doi               10.1021/acs.organomet.5b00805
_journal_volume                  34
_journal_year                    2015
_chemical_formula_moiety
'2 C57 H66 N18 Rh3, 6 B F4, 3 C2H3N, 15 C2H3N'
_chemical_formula_sum            'C150 H186 B6 F24 N54 Rh6'
_chemical_formula_weight         3883.70
_space_group_crystal_system      hexagonal
_space_group_IT_number           176
_space_group_name_Hall           '-P 6c'
_space_group_name_H-M_alt        'P 63/m'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   20.5293(6)
_cell_length_b                   20.5293(6)
_cell_length_c                   24.4165(10)
_cell_measurement_temperature    100(2)
_cell_volume                     8911.7(5)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Smart APEX II Duo'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1076
_diffrn_reflns_av_unetI/netI     0.0436
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            144684
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.780
_diffrn_reflns_theta_min         1.417
_diffrn_source                   'micro x-ray tube'
_exptl_absorpt_coefficient_mu    0.632
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.8252
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_description       'hexagonal prism'
_exptl_crystal_F_000             4004
_exptl_crystal_size_max          0.242
_exptl_crystal_size_mid          0.138
_exptl_crystal_size_min          0.072
_platon_squeeze_details
;
The unit cell contains 30 acetonitrile molecules which have been treated as a diffuse contribution to the overall scattering without specific atom positions by SQUEEZE/PLATON.
;
_refine_diff_density_max         2.126
_refine_diff_density_min         -1.860
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         7903
_refine_ls_number_restraints     114
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.1125
_refine_ls_R_factor_gt           0.0686
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0641P)^2^+49.4819P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1727
_refine_ls_wR_factor_ref         0.1984
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5024
_reflns_number_total             7903
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om5b00805_si_004.cif
_cod_data_source_block           mo_db509_0m_sq_s
_cod_original_cell_volume        8911.7(6)
_cod_database_code               4088015
_shelx_estimated_absorpt_t_min   0.862
_shelx_estimated_absorpt_t_max   0.956
_shelxl_version_number           2013-4
_shelx_res_checksum              59350
_shelx_hkl_checksum              44009
_shelx_fab_checksum              79306