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

data_4088014
_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         'C19 H22 Cl1 N6 Rh1'
_chemical_formula_sum            'C19 H22 Cl N6 Rh'
_chemical_formula_weight         472.78
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.8798(2)
_cell_length_b                   14.6553(3)
_cell_length_c                   32.3149(7)
_cell_measurement_temperature    100(2)
_cell_volume                     3731.75(15)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Smart APEX II Duo'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0472
_diffrn_reflns_av_unetI/netI     0.0186
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            94140
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.526
_diffrn_reflns_theta_min         1.260
_diffrn_source                   'micro x-ray tube'
_exptl_absorpt_coefficient_mu    1.076
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8972
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.683
_exptl_crystal_description       plate
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.311
_exptl_crystal_size_mid          0.228
_exptl_crystal_size_min          0.037
_refine_diff_density_max         0.714
_refine_diff_density_min         -1.104
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     267
_refine_ls_number_reflns         5704
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0308
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0256P)^2^+7.1650P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0695
_refine_ls_wR_factor_ref         0.0718
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5092
_reflns_number_total             5704
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om5b00805_si_003.cif
_cod_data_source_block           mo_db526_0m
_cod_original_formula_sum        'C19 H22 Cl1 N6 Rh1'
_cod_database_code               4088014
_shelx_estimated_absorpt_t_min   0.731
_shelx_estimated_absorpt_t_max   0.961
_shelxl_version_number           2013-4
_shelx_res_checksum              98736
_shelx_hkl_checksum              21126