Bis(9-aminoacridinium) bis(pyridine-2,6-dicarboxylato)zincate(II) trihydrate
Mirzaei, M.; Eshtiagh-Hosseini, H.; Eydizadeh, E.; Yousefi, Z.; Molčanov, K.; Acta Crystallographica Section E 68 (2012) m355–m356; doi:10.1107/S1600536812005764

data_2234334
_publ_section_title
;
 Bis(9-aminoacridinium) bis(pyridine-2,6-dicarboxylato)zincate(II)
 trihydrate
;
_journal_coeditor_code           MW2050
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m355
_journal_page_last               m356
_journal_paper_doi               10.1107/S1600536812005764
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '(C13 H11 N2)2 [Zn (C7 H3 N O4)2], 3H2 O'
_chemical_formula_moiety         '2(C13 H11 N2 +), C14 H6 N2 O8 Zn 2-, 3(H2 O)'
_chemical_formula_sum            'C40 H34 N6 O11 Zn'
_chemical_formula_weight         840.1
_chemical_name_systematic
;
Bis(9-aminoacridinium)
bis(pyridine-2,6-dicarboxylato)zincate(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'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                102.359(2)
_cell_angle_beta                 103.585(2)
_cell_angle_gamma                105.137(2)
_cell_formula_units_Z            2
_cell_length_a                   10.8763(3)
_cell_length_b                   13.3802(3)
_cell_length_c                   13.9920(4)
_cell_measurement_reflns_used    12486
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      75.701
_cell_measurement_theta_min      3.3965
_cell_volume                     1826.44(9)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2011)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2011)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2011)
;
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Xcalibur Nova R CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0233
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18061
_diffrn_reflns_theta_full        75.89
_diffrn_reflns_theta_max         75.89
_diffrn_reflns_theta_min         3.4
_exptl_absorpt_coefficient_mu    1.565
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.78595
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2011)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             868
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.23
_refine_diff_density_min         -0.332
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     547
_refine_ls_number_reflns         7540
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_gt           0.0323
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0487P)^2^+0.2947P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0908
_reflns_number_gt                6901
_reflns_number_total             7540
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            mw2050.cif
_cod_data_source_block           I
_cod_original_cell_volume        1826.44(8)
_cod_database_code               2234334
_cod_database_fobs_code          2234334