1∶1 Complexes of 5-(4-[N-tert-butyl-N-aminoxyl]phenyl)pyrimidine with manganese(ii) and copper(ii) hexafluoroacetonylacetonateElectronic supplementary information (ESI) available: Spectroscopic data and crystallography for 1. Fig. S1: ESR spectrum of 1. See http://www.rsc.org/suppdata/cc/b1/b111295n/
Field, Lora M.; Lahti, Paul M.; Palacio, Fernando; Chemical Communications  (2002) 636–; doi:10.1039/b111295n

data_7114308
_publ_section_title
;
 1&#x2236;1 Complexes of 5-(4-[N-tert-butyl-N-aminoxyl]phenyl)pyrimidine
 with manganese(ii) and copper(ii) hexafluoroacetonylacetonateElectronic
 supplementary information (ESI) available: Spectroscopic data and
 crystallography for 1. Fig. S1: ESR spectrum of 1. See
 http://www.rsc.org/suppdata/cc/b1/b111295n/
;
_journal_issue                   6
_journal_name_full               'Chemical Communications'
_journal_page_first              636
_journal_paper_doi               10.1039/b111295n
_journal_year                    2002
_chemical_formula_sum            'C14 H16 N3 O'
_chemical_formula_weight         242.30
_chemical_melting_point          377.1(10)
_chemical_name_common
;
5-(4-[N-tert-Butyl-N-aminoxyl]phenyl)pyrimidine
;
_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                82.9002(12)
_cell_angle_beta                 82.7916(11)
_cell_angle_gamma                79.6236(12)
_cell_formula_units_Z            4
_cell_length_a                   8.6102(2)
_cell_length_b                   12.2878(3)
_cell_length_c                   12.5928(3)
_cell_measurement_reflns_used    4265
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      4.08
_cell_volume                     1293.19(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Nonius KappaCCD area detector'
_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  0.0201
_diffrn_reflns_av_sigmaI/netI    0.0347
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7869
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         4.28
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  0.9879
_exptl_absorpt_correction_T_min  0.9492
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             516
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.179
_refine_diff_density_min         -0.186
_refine_diff_density_rms         0.029
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4512
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0466
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0626P)^2^+0.2598P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1188
_refine_ls_wR_factor_ref         0.1298
_reflns_number_gt                3580
_reflns_number_total             4512
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b111295n.txt
_cod_data_source_block           lf236
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '103-105 C' was changed to
'377.1(10)' - it was converted from degrees Celsius(C) to Kelvins(K),
the average value was taken and precision was
estimated.

'_symmetry_cell_setting' value 'Triclinic' changed to
'triclinic' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7114308