Direct coupling of nitriles and aniline to form the triazapentadiene species [upper bond 1 start]Rh(III){NH=C(R)N(Ph)C(R=N[upper bond 1 end]H}.
Bolaño, Tamara; Gunnoe, T. Brent; Sabat, Michal; Dalton transactions (Cambridge, England : 2003) 42 (2013) 347–350; doi:10.1039/c2dt32606j

data_7020954
_publ_section_title
;
 Direct coupling of nitriles and aniline to form the triazapentadiene
 species [upper bond 1 start]Rh(III){NH=C(R)N(Ph)C(R=N[upper bond 1
 end]H}.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              347
_journal_page_last               350
_journal_paper_doi               10.1039/c2dt32606j
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C40 H54 N6 Rh, 3(C F3 O3 S), 3(C H2 Cl2)'
_chemical_formula_sum            'C46 H60 Cl6 F9 N6 O9 Rh S3'
_chemical_formula_weight         1423.79
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                83.142(1)
_cell_angle_beta                 80.976(1)
_cell_angle_gamma                67.371(1)
_cell_formula_units_Z            2
_cell_length_a                   11.9286(4)
_cell_length_b                   13.9649(4)
_cell_length_c                   19.8273(6)
_cell_measurement_reflns_used    9928
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      31.41
_cell_measurement_theta_min      2.24
_cell_volume                     3004.54(16)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \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  0.0240
_diffrn_reflns_av_sigmaI/netI    0.0413
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            33458
_diffrn_reflns_theta_full        32.18
_diffrn_reflns_theta_max         32.18
_diffrn_reflns_theta_min         1.04
_exptl_absorpt_coefficient_mu    0.738
_exptl_absorpt_correction_T_max  0.8544
_exptl_absorpt_correction_T_min  0.7667
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1452
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.22
_refine_diff_density_max         2.466
_refine_diff_density_min         -1.543
_refine_diff_density_rms         0.131
_refine_ls_extinction_coef       0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.352
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     735
_refine_ls_number_reflns         17720
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.352
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0564
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1769
_refine_ls_wR_factor_ref         0.1888
_reflns_number_gt                14363
_reflns_number_total             21018
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt32606j.txt
_cod_data_source_block           C46H60F9N6O9S3Cl6Rh
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        3004.5(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7020954