Bis(ethylenediamine-κ^2^<i>N</i>,<i>N</i>')copper(II) 9,10-dioxoanthracene-2,6-disulfonate
Zhao-Xun Lian; Hao-Hong Li; Acta Crystallographica Section E 63 (2007) m853–m855; doi:10.1107/S1600536807008215

data_2212467
_publ_section_title
;
 Bis(ethylenediamine-\k^2^<i>N</i>,<i>N</i>')copper(II)
 9,10-dioxoanthracene-2,6-disulfonate
;
_journal_coeditor_code           BI2162
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m853
_journal_page_last               m855
_journal_paper_doi               10.1107/S1600536807008215
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu (C2 H8 N2)2] (C14 H6 O8 S2)'
_chemical_formula_moiety         'C4 H16 Cu N4 2+ , C14 H6 O8 S2 2-'
_chemical_formula_sum            'C18 H22 Cu N4 O8 S2'
_chemical_formula_weight         550.06
_chemical_name_systematic
;
Bis(ethylenediamine-\k^2^N,N')copper(II) 9,10-dioxoanthracene-2,6-disulfonate
;
_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
_cell_angle_alpha                79.231(3)
_cell_angle_beta                 78.946(3)
_cell_angle_gamma                75.258(3)
_cell_formula_units_Z            1
_cell_length_a                   5.9738(11)
_cell_length_b                   8.3196(14)
_cell_length_c                   11.0372(19)
_cell_measurement_reflns_used    4412
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      12
_cell_volume                     515.11(16)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       \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  0.0189
_diffrn_reflns_av_sigmaI/netI    0.0307
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4412
_diffrn_reflns_theta_full        27.04
_diffrn_reflns_theta_max         27.04
_diffrn_reflns_theta_min         1.90
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.321
_exptl_absorpt_correction_T_max  0.77
_exptl_absorpt_correction_T_min  0.67
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.773
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             283
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.488
_refine_diff_density_min         -0.229
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         2228
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0331
_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^)+(0.0406P)^2^+0.2691P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0805
_refine_ls_wR_factor_ref         0.0873
_reflns_number_gt                1760
_reflns_number_total             2228
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bi2162.cif
_cod_data_source_block           I
_cod_database_code               2212467
_cod_database_fobs_code          2212467