[μ-<i>trans</i>-<i>N</i>,<i>N</i>'-Bis(3-aminopropyl)oxamidato(2–)]bis[(methanol)picratocopper(II)]
Yu-Lan Song; Yan-Tuan Li; Zhi-Yong Wu; Gui-Ling Zhang; Fen Sun; Acta Crystallographica Section E 62 (2006) m2558–m2560; doi:10.1107/S1600536806036129

data_2210492
_publ_section_title
'[\m-<i>trans</i>-<i>N</i>,<i>N</i>'-Bis(3-aminopropyl)oxamidato(2--)]bis[(methanol)picratocopper(II)]'
_journal_coeditor_code           BG2007
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2558
_journal_page_last               m2560
_journal_paper_doi               10.1107/S1600536806036129
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cu2 (C6 H2 N3 O7)2 (C8 H16 N4 O2) (C H4 O)2]'
_chemical_formula_moiety         'C22 H28 Cu2 N10 O18'
_chemical_formula_sum            'C22 H28 Cu2 N10 O18'
_chemical_formula_weight         847.62
_chemical_name_systematic
'[\m-trans-N,N'-Bis(3-aminopropyl)oxamidato(2-)]bis[(methanol)picratocopper(II)]'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 92.739(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.7271(17)
_cell_length_b                   22.245(4)
_cell_length_c                   8.2234(16)
_cell_measurement_reflns_used    2194
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.24
_cell_measurement_theta_min      1.83
_cell_volume                     1594.6(5)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and CAMERON (Watkin <i>et al.</i>, 1993)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_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  0.0331
_diffrn_reflns_av_sigmaI/netI    0.0359
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            8436
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.24
_diffrn_reflns_theta_min         1.83
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.431
_exptl_absorpt_correction_T_max  0.8470
_exptl_absorpt_correction_T_min  0.7727
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2002)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.765
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.364
_refine_diff_density_min         -0.279
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         2873
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0330
_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^)+(0.0415P)^2^+0.8821P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0782
_refine_ls_wR_factor_ref         0.0876
_reflns_number_gt                2194
_reflns_number_total             2873
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bg2007.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2210492
_cod_database_fobs_code          2210492