Coordination Complexes of 1-(4-[N-tert-Butyl-N-aminoxyl]phenyl)-1H-1,2,4-triazole with Paramagnetic Transition Metal Dications
Lora M. Field; Paul M. Lahti; Inorganic Chemistry 42 (2003) 7447–7454; doi:10.1021/ic0349050

data_4312537
_publ_contact_author_address
;
Department of Chemistry, University of Massachusetts,
Amherst, MA  01003  USA
;
_publ_contact_author_email       'lahti@chem.umass.edu '
_publ_contact_author_fax         '413-545-4490 '
_publ_contact_author_name        'Paul M. Lahti'
_publ_contact_author_phone       '413-545-4890 '
_publ_section_title
;
 Coordination Complexes of
 1-(4-[N-tert-Butyl-N-aminoxyl]phenyl)-1H-1,2,4-triazole with Paramagnetic
 Transition Metal Dications
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7447
_journal_page_last               7454
_journal_paper_doi               10.1021/ic0349050
_journal_volume                  42
_journal_year                    2003
_chemical_compound_source        'Lahti group'
_chemical_formula_moiety         'C12 H15 N4 O '
_chemical_formula_sum            'C12 H15 N4 O'
_chemical_formula_weight         231.279
_chemical_name_systematic
;
 1-(4-[N-Tert-butyl-N-aminoxyl]phenyl)-1,2,4-triazole
;
_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_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           maXus
_cell_angle_alpha                81.3960(11)
_cell_angle_beta                 71.7620(13)
_cell_angle_gamma                74.5698(10)
_cell_formula_units_Z            4
_cell_length_a                   9.3166(3)
_cell_length_b                   11.3665(3)
_cell_length_c                   12.5368(5)
_cell_measurement_reflns_used    3923
_cell_measurement_temperature    298
_cell_measurement_theta_max      25.028
_cell_measurement_theta_min      4.076
_cell_volume                     1212.27(7)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       KappaCCD
_computing_data_reduction
'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device       KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       X=UH
_diffrn_orient_matrix_UB_11      0.07363
_diffrn_orient_matrix_UB_12      -0.07798
_diffrn_orient_matrix_UB_13      0.04479
_diffrn_orient_matrix_UB_21      -0.02083
_diffrn_orient_matrix_UB_22      0.05322
_diffrn_orient_matrix_UB_23      0.07146
_diffrn_orient_matrix_UB_31      -0.07567
_diffrn_orient_matrix_UB_32      -0.03687
_diffrn_orient_matrix_UB_33      -0.00241
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           ' MoK\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7401
_diffrn_reflns_theta_full        25.19
_diffrn_reflns_theta_max         25.19
_diffrn_reflns_theta_min         4.22
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            RED
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'LONG NEEDLE'
_exptl_crystal_F_000             492
_exptl_crystal_size_max          1.5
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.025
_refine_diff_density_max         0.210
_refine_diff_density_min         -0.212
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         4231
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.1000
_refine_ls_R_factor_gt           0.0647
_refine_ls_shift/su_max          1.961
_refine_ls_shift/su_mean         0.613
_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          0.1538
_refine_ls_wR_factor_ref         0.1749
_reflns_number_gt                2797
_reflns_number_total             4231
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0349050si20030730_014852_1.cif
_cod_data_source_block           global
_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 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C12 H15 N4 O '
_cod_database_code               4312537