First Example of a 2:1 Cocrystal of Mixed Cu(I)/Cu(II) Complexes and a Novel Ferromagnetic Bis(μ-hydroxo)dicopper(II) Complex with a Bis(pyrazol-1-yl)methane Bidentate Ligand
Chang-Chuan Chou; Chan-Cheng Su; Hui-Lien Tsai; Kwang-Hwa Lii; Inorganic Chemistry 44 (2005) 628–632; doi:10.1021/ic048854y

data_4308473
_publ_section_title
;
First Example of a 2:1 Cocrystal of Mixed Cu(I)/Cu(II) Complexes and a
Novel Ferromagnetic Bis(\m-hydroxo)dicopper(II) Complex with a
Bis(pyrazol-1-yl)methane Bidentate Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              628
_journal_page_last               632
_journal_paper_doi               10.1021/ic048854y
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C15 H19.5 Cl2 Cu2 N8.5 O10'
_chemical_formula_weight         676.87
_chemical_name_systematic
; 
 ? 
;
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_atom_sites_solution_secondary   difmap
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_cell_angle_gamma                68.004(1)
_cell_formula_units_Z            2
_cell_length_a                   10.3563(7)
_cell_length_b                   10.6986(7)
_cell_length_c                   12.6420(9)
_cell_measurement_reflns_used    6815
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2.5
_cell_volume                     1236.23(15)
_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 0.997
_diffrn_measured_fraction_theta_max 0.884
_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
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_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12060
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.25
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    2.005
_exptl_absorpt_correction_T_max  0.91002
_exptl_absorpt_correction_T_min  0.58545
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.818
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       Tabular
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_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.24
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         5417
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0414
_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^)+(0.0700P)^2^+0.8099P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1196
_refine_ls_wR_factor_ref         0.1257
_reflns_number_gt                4414
_reflns_number_total             5417
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic048854ysi20040820_120349_3.cif
_cod_data_source_block           ap37m
_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_original_formula_sum        'C15 H19.50 Cl2 Cu2 N8.50 O10'
_cod_database_code               4308473