Acridinium (6-carboxypyridine-2-carboxylato)(pyridine-2,6-dicarboxylato)zincate(II) pentahydrate
Tabatabaee, Masoumeh; Aghabozorg, Hossein; Attar Gharamaleki, Jafar; Sharif, Mahboubeh A.; Acta Crystallographica Section E 65 (2009) m473–m474; doi:10.1107/S1600536809011106

data_2221281
_publ_section_title
;
 Acridinium
 (6-carboxypyridine-2-carboxylato)(pyridine-2,6-dicarboxylato)zincate(II)
 pentahydrate
;
_journal_coeditor_code           BQ2129
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m473
_journal_page_last               m474
_journal_paper_doi               10.1107/S1600536809011106
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac
'(C13 H10 N) [Zn (C7 H3 N O4) (C7 H4 N O4)], 5H2 O'
_chemical_formula_moiety         'C13 H10 N +, C14 H7 N2 O8 Zn -, 5(H2 O)'
_chemical_formula_sum            'C27 H27 N3 O13 Zn'
_chemical_formula_weight         666.89
_chemical_name_systematic
;
Acridinium
(6-carboxypyridine-2-carboxylato)(pyridine-2,6-dicarboxylato)zincate(II)
pentahydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.0510(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.6083(5)
_cell_length_b                   18.9681(9)
_cell_length_c                   15.5435(8)
_cell_measurement_reflns_used    8302
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.7
_cell_measurement_theta_min      2.2
_cell_volume                     2817.0(2)
_computing_cell_refinement       'SAINT-Plus (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT-Plus (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_sigmaI/netI    0.0317
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            26948
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    0.947
_exptl_absorpt_correction_T_max  0.879
_exptl_absorpt_correction_T_min  0.652
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.868
_refine_diff_density_min         -0.351
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         7457
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0406
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0451P)^2^+2.9525P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0944
_refine_ls_wR_factor_ref         0.1080
_reflns_number_gt                5795
_reflns_number_total             7457
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bq2129.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2221281
_cod_database_fobs_code          2221281