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_7020955
_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         'C46 H59 N7 Rh, 3(C F3 O3 S), 3(C H2 Cl2)'
_chemical_formula_sum            'C52 H65 Cl6 F9 N7 O9 Rh S3'
_chemical_formula_weight         1514.90
_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                69.599(1)
_cell_angle_beta                 87.830(1)
_cell_angle_gamma                72.066(1)
_cell_formula_units_Z            2
_cell_length_a                   13.0509(4)
_cell_length_b                   16.0965(5)
_cell_length_c                   17.8206(6)
_cell_measurement_reflns_used    6776
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      19.91
_cell_measurement_theta_min      2.35
_cell_volume                     3328.19(19)
_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 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0341
_diffrn_reflns_av_sigmaI/netI    0.0444
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19105
_diffrn_reflns_theta_full        29.93
_diffrn_reflns_theta_max         25.93
_diffrn_reflns_theta_min         1.22
_exptl_absorpt_coefficient_mu    0.672
_exptl_absorpt_correction_T_max  0.8446
_exptl_absorpt_correction_T_min  0.7891
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1548
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.26
_refine_diff_density_max         1.230
_refine_diff_density_min         -1.185
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.672
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     798
_refine_ls_number_reflns         6047
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.672
_refine_ls_R_factor_all          0.0957
_refine_ls_R_factor_gt           0.0718
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_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          0.2009
_refine_ls_wR_factor_ref         0.2201
_reflns_number_gt                4681
_reflns_number_total             12055
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt32606j.txt
_cod_data_source_block           C52H65Cl6F9N7O9S3Rh
_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        3328.2(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7020955