Magneto-Structural Relationships in a Series of Dinuclear Oxalato-Bridged (Diphenyldipyrazolylmethane)copper(II) Complexes
Janet L. Shaw; Gordon T. Yee; Guangbin Wang; David E. Benson; Cagil Gokdemir; Christopher J. Ziegler; Inorganic Chemistry 44 (2005) 5060–5067; doi:10.1021/ic048229t

data_4309151
_publ_contact_author
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Christopher J. Ziegler
University of Akron
Department of Chemistry
Akron, OH 44325-3601
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_publ_contact_author_email       ziegler@uakron.edu
_publ_contact_author_fax         '1 330 972 7370'
_publ_contact_author_phone       '1 330 972 2531'
_publ_section_title
;
Magneto-Structural Relationships in a Series of Dinuclear Oxalato-Bridged
(Diphenyldipyrazolylmethane)copper(II) Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5060
_journal_page_last               5067
_journal_paper_doi               10.1021/ic048229t
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C20 H16 Cu N5 O5'
_chemical_formula_weight         469.92
_chemical_name_common            JK065
_chemical_name_systematic
;
 u-oxalato-bis-[(diphenyldipyrazolylmethane)copper(II) nitrate]
;
_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                98.985(14)
_cell_angle_beta                 110.449(13)
_cell_angle_gamma                103.664(14)
_cell_formula_units_Z            2
_cell_length_a                   8.863(7)
_cell_length_b                   10.241(9)
_cell_length_c                   11.425(10)
_cell_measurement_reflns_used    1668
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.79
_cell_measurement_theta_min      2.49
_cell_volume                     911.1(13)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.940
_diffrn_measured_fraction_theta_max 0.940
_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  0.0477
_diffrn_reflns_av_sigmaI/netI    0.0835
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8205
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    1.247
_exptl_absorpt_correction_T_max  0.9403
_exptl_absorpt_correction_T_min  0.7929
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.713
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.674
_refine_diff_density_min         -0.621
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         4254
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0555
_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^)+(0.0436P)^2^+0.7973P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1168
_refine_ls_wR_factor_ref         0.1237
_reflns_number_gt                3445
_reflns_number_total             4254
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic048229tsi20041216_011457_2.cif
_cod_data_source_block           p-1
_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               4309151