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_4306906
_publ_section_title
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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            'C93 H56 N9 O2 Zn2'
_chemical_formula_weight         1462.22
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
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_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
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_atom_sites_solution_secondary   difmap
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_cell_angle_gamma                66.5890(10)
_cell_formula_units_Z            1
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_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
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_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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'
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_diffrn_reflns_limit_h_min       -15
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_diffrn_reflns_limit_k_min       -17
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_diffrn_reflns_limit_l_min       -18
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_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    0.732
_exptl_absorpt_correction_T_max  0.929
_exptl_absorpt_correction_T_min  0.839
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_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
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_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.1108
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_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^)+(0.1181P)^2^+0.0211P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2029
_refine_ls_wR_factor_ref         0.2195
_reflns_number_gt                5159
_reflns_number_total             8830
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0611802si20060628_051633_2.cif
_cod_data_source_block           au33m
_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 
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_cod_database_code               4306906