Stable nitridorhenium(V) complexes with an N-heterocyclic carbene
Braband, Henrik; Abram, Ulrich; Chemical Communications (Cambridge, United Kingdom)  (2003) 2436–2437; doi:10.1039/b307216a

data_7113825
_publ_section_title
;
 Stable nitridorhenium(V) complexes with an N-heterocyclic carbene
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   19
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              2436
_journal_page_last               2437
_journal_paper_doi               10.1039/b307216a
_journal_year                    2003
_chemical_formula_sum            'C41 H29 N8 Re S'
_chemical_formula_weight         851.98
_chemical_name_systematic
;
Isothiocyanato(1,3,4-triphenyl-1,2,4-triazol-5-ylidene)
(1-C6H4-3,4-diphenyl-1,2,4-triazol-5-ylidene)nitridorhenium(V)
;
_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                 103.11(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.229(3)
_cell_length_b                   12.320(2)
_cell_length_c                   19.344(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.13
_cell_measurement_theta_min      8.49
_cell_volume                     3534.8(10)
_computing_cell_refinement       CAD4
_computing_data_collection       CAD4
_computing_data_reduction        HELENA
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CAD4 ENRAF NONIUS'
_diffrn_measurement_method       omega-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0535
_diffrn_reflns_av_sigmaI/netI    0.0545
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            8692
_diffrn_reflns_theta_full        26.97
_diffrn_reflns_theta_max         26.97
_diffrn_reflns_theta_min         3.09
_diffrn_standards_decay_%        6
_diffrn_standards_interval_count 3600
_diffrn_standards_interval_time  500
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.539
_exptl_absorpt_correction_T_max  0.642
_exptl_absorpt_correction_T_min  0.169
_exptl_absorpt_correction_type   DIFABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1688
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.201
_refine_diff_density_min         -2.774
_refine_diff_density_rms         0.188
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.790
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         7645
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.790
_refine_ls_R_factor_all          0.0909
_refine_ls_R_factor_gt           0.0521
_refine_ls_shift/su_max          0.100
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1380P)^2^+11.0596P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1362
_refine_ls_wR_factor_ref         0.1677
_reflns_number_gt                5315
_reflns_number_total             7645
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7104816
_cod_data_source_file            b307216a.txt
_cod_data_source_block           rencarbene2
_cod_original_cell_volume        3535.0(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7113825