Bis(2,4,6-triamino-1,3,5-triazin-1-ium) bis(pyridine2,6-dicarboxylato)zincate(II) decahydrate
Aghajani, Zahra; Sharif, Mahboubeh A.; Aghabozorg, Hossein; Naderpour, Azam; Acta Crystallographica Section E 62 (2006) m830–m832; doi:10.1107/S1600536806009688

data_2208672
_publ_section_title
;
 Bis(2,4,6-triamino-1,3,5-triazin-1-ium)
 bis(pyridine2,6-dicarboxylato)zincate(II) decahydrate
;
_journal_coeditor_code           LH6589
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m830
_journal_page_last               m832
_journal_paper_doi               10.1107/S1600536806009688
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '(C3 H7 N6)2 [Zn (C7 H3 N1 O4)2] , 10H2 O'
_chemical_formula_moiety         '2C3 H7 N6 + , C14 H6 N2 O8 Zn1 2- , 10H2 O'
_chemical_formula_sum            'C20 H40 N14 O18 Zn'
_chemical_formula_weight         830.03
_chemical_name_systematic
;
Bis(2,4,6-triamino-1,3,5-triazin-1-ium)
bis(pyridine2,6-dicarboxylato)zincate(II) decahydrate
;
_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           SHELXL97
_cell_angle_alpha                87.739(4)
_cell_angle_beta                 65.731(4)
_cell_angle_gamma                80.709(3)
_cell_formula_units_Z            2
_cell_length_a                   11.100(2)
_cell_length_b                   12.877(2)
_cell_length_c                   13.209(2)
_cell_measurement_reflns_used    1024
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.58
_cell_measurement_theta_min      2.34
_cell_volume                     1697.8(5)
_computing_cell_refinement       'SAINT-Plus (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1998)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0173
_diffrn_reflns_av_sigmaI/netI    0.0246
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10100
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    0.822
_exptl_absorpt_correction_T_max  0.7907
_exptl_absorpt_correction_T_min  0.7907
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.222
_refine_diff_density_min         -0.762
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     507
_refine_ls_number_reflns         6529
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.961
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0464
_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^)+(0.0428P)^2^+4.8947P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1092
_refine_ls_wR_factor_ref         0.1136
_reflns_number_gt                5637
_reflns_number_total             6529
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh6589.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Marking atoms 'O8W' and 'O8W'' as belonging to disorder assembly A, groups
 '1' and '2' respectively. Marking atoms 'O1SA', 'O1SB', 'O1SC' as belonging
 to disorder assembly B, groups '1', '2' and '3' respectively.

 Antanas Vaitkus,
 2017-11-25

 Marking attached hydrogens atoms.

 Antanas Vaitkus,
 2017-11-25
;
_cod_original_formula_sum        'C20 H40 N14 O18 Zn '
_cod_database_code               2208672
_cod_database_fobs_code          2208672