Chromium Complexes of an Isomeric N-Donor Ligand, 2-[(N-Arylamino)phenylazo]pyridine: Amination Reactions, X-ray Structure, and Redox Properties
Kunal K. Kamar; Amrita Saha; Alfonso Castiñeiras; Chen-Hsiung Hung; Sreebrata Goswami; Inorganic Chemistry 41 (2002) 4531–4538; doi:10.1021/ic0201497

data_4318388
_publ_section_title
;
 Chromium Complexes of an Isomeric N-Donor Ligand,
 2-[(N-Arylamino)phenylazo]pyridine: Amination Reactions, X-ray Structure,
 and Redox Properties
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4531
_journal_page_last               4538
_journal_paper_doi               10.1021/ic0201497
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C34 H26 Cl Cr N8 O4'
_chemical_formula_weight         698.08
_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                103.975(3)
_cell_angle_beta                 91.119(3)
_cell_angle_gamma                93.829(3)
_cell_formula_units_Z            2
_cell_length_a                   9.1815(12)
_cell_length_b                   10.3470(14)
_cell_length_c                   17.220(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1582.9(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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    0.2835
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10266
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         1.22
_exptl_absorpt_coefficient_mu    0.499
_exptl_absorpt_correction_T_max  0.9486
_exptl_absorpt_correction_T_min  0.8245
_exptl_absorpt_correction_type   'Empirical Used SADABS'
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Thin Plate'
_exptl_crystal_F_000             718
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.392
_refine_diff_density_min         -0.267
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.607
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         7069
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.607
_refine_ls_R_factor_all          0.1685
_refine_ls_R_factor_gt           0.0390
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0528P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0825
_refine_ls_wR_factor_ref         0.1380
_reflns_number_gt                1922
_reflns_number_total             7069
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0201497_1.cif
_cod_data_source_block           C34H26ClCrN8O4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
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_cod_database_code               4318388