ESR, Zero-Field Splitting, and Magnetic Exchange of Exchange-Coupled Copper(II)-Copper(II) Pairs in Copper(II) Tetraphenylporphyrin N-Oxide#
Fuh-An Yang; Chih-Wei Guo; Yao-Jung Chen; Jyh-Horung Chen; Shin-Shin Wang; Jo-Yu Tung; Lian-Pin Hwang; Shanmugam Elango; Inorganic Chemistry 46 (2007) 578–585; doi:10.1021/ic0611802

data_4306905
_publ_section_title
;
ESR, Zero-Field Splitting, and Magnetic Exchange of Exchange-Coupled
Copper(II)-Copper(II) Pairs in Copper(II) Tetraphenylporphyrin N-Oxide#
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              578
_journal_page_last               585
_journal_paper_doi               10.1021/ic0611802
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C90 H58 Cl6 Cu2 N8 O2'
_chemical_formula_weight         1623.18
_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                74.468(2)
_cell_angle_beta                 77.592(2)
_cell_angle_gamma                67.561(2)
_cell_formula_units_Z            1
_cell_length_a                   11.2579(10)
_cell_length_b                   13.2668(11)
_cell_length_c                   13.8772(12)
_cell_measurement_reflns_used    3334
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2.5
_cell_volume                     1830.9(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      295(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0532
_diffrn_reflns_av_sigmaI/netI    0.1035
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21787
_diffrn_reflns_theta_full        28.37
_diffrn_reflns_theta_max         28.37
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    0.859
_exptl_absorpt_correction_T_max  0.918
_exptl_absorpt_correction_T_min  0.902
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   empirical
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       Columnar
_exptl_crystal_F_000             830
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.786
_refine_diff_density_min         -0.849
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.954
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     491
_refine_ls_number_reflns         9080
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.954
_refine_ls_R_factor_all          0.1446
_refine_ls_R_factor_gt           0.0746
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1250P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2110
_refine_ls_wR_factor_ref         0.2363
_reflns_number_gt                4180
_reflns_number_total             9080
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0611802si20060628_051633_1.cif
_cod_data_source_block           au24m
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4306905