A new tetranuclear copper(II) complex bridged by dimethylglyoxime
Zhang, Baofeng; Chu, Sheng; Wang, Xiaoqing; Shen, Guangqiu; Wang, Ru-Ji; Acta Crystallographica Section E 59 (2003) m504–m506; doi:10.1107/S1600536803013382

data_2202741
_publ_section_title
;
 A new tetranuclear copper(II) complex bridged by dimethylglyoxime
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m504
_journal_page_last               m506
_journal_paper_doi               10.1107/S1600536803013382
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac
;
[Cu4 (C4 H6 N2 O2)2 (C4 H7 N2 O2)2 (C12 H8 N2)2 (H2 O)2]
[Cu4 (C4 H6 N2 O2)2 (C4 H7 N2 O2)2 (C12 H8 N2)2] (Cl1 O4)4, 2C1 H4 O1
;
_chemical_formula_moiety
'C40 H46 Cu4 N12 O10 2+, C40 H42 Cu4 N12 O8 2+, 2Cl1 O4 1-, 2C1 H4 O1'
_chemical_formula_sum            'C82 H96 Cl4 Cu8 N24 O36'
_chemical_formula_weight         2643.94
_chemical_name_systematic
;
diaquabis[dimethylglyoximato(2-)]bis[dimethylglyoximato(1-)]
bis(phenanthroline)tetracopper(II)
bis[dimethylglyoximato(2-)]bis[dimethylglyoximato(1-)]
bis(phenanthroline)tetracopper(II) tetraperchlorate methanol disolvate
;
_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                65.547(5)
_cell_angle_beta                 70.265(5)
_cell_angle_gamma                67.182(4)
_cell_formula_units_Z            1
_cell_length_a                   13.922(3)
_cell_length_b                   14.841(4)
_cell_length_c                   15.024(4)
_cell_measurement_reflns_used    995
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.35
_cell_measurement_theta_min      2.94
_cell_volume                     2545.9(11)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SMART
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean '15\mm x 15\mm'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       '\f and \w'
_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  0.0395
_diffrn_reflns_av_sigmaI/netI    0.0947
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13013
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.52
_diffrn_standards_decay_%        0
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.838
_exptl_absorpt_correction_T_max  0.929
_exptl_absorpt_correction_T_min  0.675
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1999)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.725
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.959
_refine_diff_density_min         -0.830
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     749
_refine_ls_number_reflns         8911
_refine_ls_number_restraints     75
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.1123
_refine_ls_R_factor_gt           0.0563
_refine_ls_shift/su_max          0.119
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0635P)^2^+4P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1328
_refine_ls_wR_factor_ref         0.1593
_reflns_number_gt                5441
_reflns_number_total             8911
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na6243.cif
_cod_data_source_block           I
_cod_original_cell_volume        2545.8(11)
_cod_database_code               2202741
_cod_database_fobs_code          2202741