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_4308471
_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_moiety         'C36 H44 Cl4 Cu3 N20 O16'
_chemical_formula_sum            'C36 H44 Cl4 Cu3 N20 O16'
_chemical_formula_weight         1345.33
_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                93.078(9)
_cell_angle_beta                 104.314(11)
_cell_angle_gamma                110.510(11)
_cell_formula_units_Z            1
_cell_length_a                   9.3397(19)
_cell_length_b                   12.4097(16)
_cell_length_c                   13.2366(14)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.84
_cell_measurement_theta_min      10.02
_cell_volume                     1375.6(4)
_computing_cell_refinement       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_collection       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf Nonius TurboCAD4'
_diffrn_measurement_method       'non-profiled omega/2theta scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           Mok\a
_diffrn_radiation_wavelength     0.70930
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_sigmaI/netI    0.1152
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5651
_diffrn_reflns_theta_full        25.91
_diffrn_reflns_theta_max         25.91
_diffrn_reflns_theta_min         1.60
_diffrn_standards_decay_%        3
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.425
_exptl_absorpt_correction_T_max  0.8909
_exptl_absorpt_correction_T_min  0.8331
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
 ?
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             683
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.633
_refine_diff_density_min         -0.491
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       0.0015(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         5403
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.1683
_refine_ls_R_factor_gt           0.0546
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0804P)^2^+0.9903P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1392
_refine_ls_wR_factor_ref         0.1823
_reflns_number_gt                2436
_reflns_number_total             5403
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic048854ysi20040820_120349_1.cif
_cod_data_source_block           ch1862
_cod_database_code               4308471