Bis(2,6-diaminopyridinium) bis(pyridine-2,6-dicarboxylato)zincate(II) monohydrate
Tabatabaee, Masoumeh; Tahriri, Marjan; Tahriri, Mozhgan; Dušek, Michal; Fejfarová, Karla; Acta Crystallographica Section E 67 (2011) m769–m770; doi:10.1107/S1600536811018204

data_2230341
_publ_section_title
;
 Bis(2,6-diaminopyridinium) bis(pyridine-2,6-dicarboxylato)zincate(II)
 monohydrate
;
_journal_coeditor_code           HB5879
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m769
_journal_page_last               m770
_journal_paper_doi               10.1107/S1600536811018204
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '(C5 H8 N3)2 [Zn (C7 H3 N O4)2], H2 O'
_chemical_formula_moiety         '2(C5 H8 N3 +), C14 H6 N2 O8 Zn 2-, H2 O'
_chemical_formula_sum            'C24 H24 N8 O9 Zn'
_chemical_formula_weight         633.9
_chemical_name_systematic
;
Bis(2,6-diaminopyridinium) bis(pyridine-2,6-dicarboxylato)zincate(II)
monohydrate
;
_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'
_cell_angle_alpha                90
_cell_angle_beta                 104.995(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.2940(3)
_cell_length_b                   13.2368(4)
_cell_length_c                   23.8063(7)
_cell_measurement_reflns_used    46751
_cell_measurement_temperature    119.9
_cell_measurement_theta_max      66.99
_cell_measurement_theta_min      3.34
_cell_volume                     2524.60(14)
_computing_cell_refinement       'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'JANA2006 (Pet\<r\'i\<cek <i>et al.</i>, 2007)'
_computing_structure_refinement  'JANA2006 (Pet\<r\'i\<cek <i>et al.</i>, 2007)'
_computing_structure_solution    'SIR2002 (Burla <i>et al.</i>, 2003)'
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 10.3784
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur diffractometer with an Atlas
(Gemini ultra Cu) detector
;
_diffrn_measurement_method       'Rotation method data acquisition using \w'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_sigmaI/netI    0.0084
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            66673
_diffrn_reflns_reduction_process
;
Integration of the CCD images was done by program CrysAlisPro
(Oxford diffraction, 2009). The same program was used for indexing of the
crystal shape and absorption correction.
;
_diffrn_reflns_theta_full        67.08
_diffrn_reflns_theta_max         67.08
_diffrn_reflns_theta_min         3.84
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.994
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.142
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Oxford Diffraction, 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.6672
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.20
_refine_diff_density_min         -0.32
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.61
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_constraints    60
_refine_ls_number_parameters     415
_refine_ls_number_reflns         4502
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0257
_refine_ls_R_factor_gt           0.0236
_refine_ls_shift/su_max          0.0017
_refine_ls_shift/su_mean         0.0002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/[\s^2^(I)+0.0016I^2^]
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0757
_refine_ls_wR_factor_ref         0.0774
_reflns_number_gt                4175
_reflns_number_total             4502
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            hb5879.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C24 H24 N8 O9 Zn1'
_cod_database_code               2230341
_cod_database_fobs_code          2230341