Bis(9-aminoacridinium) bis(pyridine-2,6-dicarboxylato)cuprate(II) trihydrate
Derikvand, Zohreh; Attar Gharamaleki, Jafar; Stoeckli-Evans, Helen; Acta Crystallographica Section E 66 (2010) m1316–m1317; doi:10.1107/S160053681003059X

data_2228041
_publ_section_title
;
 Bis(9-aminoacridinium) bis(pyridine-2,6-dicarboxylato)cuprate(II)
 trihydrate
;
_journal_coeditor_code           VM2038
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1316
_journal_page_last               m1317
_journal_paper_doi               10.1107/S160053681003059X
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '(C13 H11 N2)2 [Cu (C7 H3 N1 O4)2], 3H2 O'
_chemical_formula_moiety         '2(C13 H11 N2 +), C14 H6 Cu N2 O8 2-, 3(H2 O)'
_chemical_formula_sum            'C40 H34 Cu N6 O11'
_chemical_formula_weight         838.27
_chemical_name_systematic
;
Bis(9-aminoacridinium) bis(pyridine-2,6-dicarboxylato)cuprate(II) trihydrate
;
_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                102.056(12)
_cell_angle_beta                 103.785(11)
_cell_angle_gamma                105.573(12)
_cell_formula_units_Z            2
_cell_length_a                   10.8760(16)
_cell_length_b                   13.283(2)
_cell_length_c                   13.9820(19)
_cell_measurement_reflns_used    10347
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      26.10
_cell_measurement_theta_min      1.57
_cell_volume                     1807.6(5)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2006)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2006)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2006)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Stoe IPDS 2'
_diffrn_measurement_method       '\f + \w 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  0.0601
_diffrn_reflns_av_sigmaI/netI    0.0761
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19456
_diffrn_reflns_theta_full        25.79
_diffrn_reflns_theta_max         25.79
_diffrn_reflns_theta_min         1.57
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.679
_exptl_absorpt_correction_T_max  0.920
_exptl_absorpt_correction_T_min  0.845
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(MULscanABS; Spek, 2009)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             866
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.378
_refine_diff_density_min         -0.403
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.871
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     571
_refine_ls_number_reflns         6819
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.871
_refine_ls_R_factor_all          0.0711
_refine_ls_R_factor_gt           0.0377
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0307P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0662
_refine_ls_wR_factor_ref         0.0728
_reflns_number_gt                4572
_reflns_number_total             6819
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            vm2038.cif
_cod_data_source_block           I
_cod_database_code               2228041
_cod_database_fobs_code          2228041