Binuclear Copper(II) Oxidation Products from Copper(I) Complexes with Tridentate Ligands. Magnetostructural Characterization
Darío Rojas; Ana María García; Andrés Vega; Yanko Moreno; Diego Venegas-Yazigi; María Teresa Garland; Jorge Manzur; Inorganic Chemistry 43 (2004) 6324–6330; doi:10.1021/ic049648t

data_4311707
_publ_contact_author_address
;Departamento de Quimica
Facultad de Ciencias Fisicas y Matematicas
Universidad de Chile
Tupper 2069
Santiago, Chile
;
_publ_contact_author_email       jmanzur@dqb.uchile.cl
_publ_contact_author_name        'Jorge Manzur'
_publ_contact_author_phone       '(56 2) 6784232'
_publ_section_title
;
 Binuclear Copper(II) Oxidation Products from Copper(I) Complexes with
 Tridentate Ligands. Magnetostructural Characterization
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6324
_journal_page_last               6330
_journal_paper_doi               10.1021/ic049648t
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C38.33 H39.33 Cl4 Cu2 N6 O8.33'
_chemical_formula_weight         987.58
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            9
_cell_length_a                   27.9006(19)
_cell_length_b                   27.9006(19)
_cell_length_c                   14.4587(12)
_cell_measurement_reflns_used    22711
_cell_measurement_temperature    571(2)
_cell_measurement_theta_max      55.089
_cell_measurement_theta_min      4.393
_cell_volume                     9747.4(12)
_computing_data_collection       'Bruker SMART (BRUKER 1996)'
_computing_data_reduction        'Bruker SAINTPLUS V6.02 (BRUKER 1997)'
_computing_molecular_graphics    'Bruker SHELXTL V6.10(BRUKER 2000)'
_computing_publication_material  'Bruker SHELXTL V6.10(BRUKER 2000)'
_computing_structure_refinement  'Bruker SHELXTL V6.10(BRUKER 2000)'
_computing_structure_solution    'Bruker SHELXTL V6.10(BRUKER 2000)'
_diffrn_ambient_temperature      571(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Siemens SMART 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  0.0270
_diffrn_reflns_av_sigmaI/netI    0.0202
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23805
_diffrn_reflns_theta_full        27.59
_diffrn_reflns_theta_max         27.59
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    1.287
_exptl_absorpt_correction_T_max  0.462
_exptl_absorpt_correction_T_min  0.372
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Bruker)'
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Polyhedra
_exptl_crystal_F_000             4573
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.80
_exptl_crystal_size_min          0.60
_refine_diff_density_max         0.830
_refine_diff_density_min         -0.302
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         4904
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0412
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0857P)^2^+7.4697P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1235
_refine_ls_wR_factor_ref         0.1318
_reflns_number_gt                4039
_reflns_number_total             4904
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049648tsi20040316_035521_6.cif
_cod_data_source_block           DIMER_5
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4311707