Tetrakis(2,4,6-triamino-1,3,5-triazin-1-ium) tris(pyridine-2,6-dicarboxylato)calcate(II) hexahydrate
Aghabozorg, Hossein; Daneshvar, Shirin; Nemati, Andya; Acta Crystallographica Section E 64 (2008) m1063–m1064; doi:10.1107/S1600536808022873

data_2219128
_publ_section_title
;
 Tetrakis(2,4,6-triamino-1,3,5-triazin-1-ium)
 tris(pyridine-2,6-dicarboxylato)calcate(II) hexahydrate
;
_journal_coeditor_code           OM2249
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1063
_journal_page_last               m1064
_journal_paper_doi               10.1107/S1600536808022873
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '(C3 H7 N6)4 [Ca (C7 H3 N1 O4)3], 6H2 O'
_chemical_formula_moiety         '4(C3 H7 N6 +), C21 H9 Ca N3 O12 4-, 6(H2 O)'
_chemical_formula_sum            'C33 H49 Ca N27 O18'
_chemical_formula_weight         1152.07
_chemical_name_systematic
;
Tetrakis(2,4,6-triamino-1,3,5-triazin-1-ium)
tris(pyridine-2,6-dicarboxylato)calcate(II) hexahydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 94.467(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.9605(15)
_cell_length_b                   10.1672(9)
_cell_length_c                   25.922(2)
_cell_measurement_reflns_used    935
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29
_cell_measurement_theta_min      3
_cell_volume                     4719.2(7)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and Mercury (Macrae <i>et al.</i>,  2006)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART APEXII'
_diffrn_measurement_method       \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  0.0308
_diffrn_reflns_av_sigmaI/netI    0.0430
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            16983
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    0.239
_exptl_absorpt_correction_T_max  0.954
_exptl_absorpt_correction_T_min  0.928
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2400
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.511
_refine_diff_density_min         -0.770
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         6215
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_gt           0.0512
_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^)+(0.0392P)^2^+10P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1180
_refine_ls_wR_factor_ref         0.1266
_reflns_number_gt                4412
_reflns_number_total             6215
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om2249.cif
_cod_data_source_block           I
_cod_original_cell_volume        4719.1(7)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2219128
_cod_database_fobs_code          2219128