Bis(2,4,6-triamino-1,3,5-triazin-1-ium) bis(pyridine-2,6-dicarboxylato-κ^3^<i>O</i>,<i>N</i>,<i>O</i>')cadmate(II)
Aghabozorg, Hossein; Aghajani, Zahra; Sharif, Mahboubeh A.; Acta Crystallographica Section E 62 (2006) m1930–m1932; doi:10.1107/S1600536806027772

data_2209884
_publ_section_title
;
 Bis(2,4,6-triamino-1,3,5-triazin-1-ium)
 bis(pyridine-2,6-dicarboxylato-\k^3^<i>O</i>,<i>N</i>,<i>O</i>')cadmate(II)
;
_journal_coeditor_code           HK2076
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1930
_journal_page_last               m1932
_journal_paper_doi               10.1107/S1600536806027772
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '(C3 H7 N6)2 [Cd (C7 H3 N O4)2]'
_chemical_formula_moiety         '2C3 H7 N6 + , C14 H6 Cd N2 O8 2-'
_chemical_formula_sum            'C20 H20 Cd N14 O8'
_chemical_formula_weight         696.90
_chemical_name_systematic
;
Bis(2,4,6-triamino-1,3,5-triazin-1-ium)
bis(pyridine-2,6-dicarboxylato-\k^3^O,N,O')cadmate(II)
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.803(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.552(2)
_cell_length_b                   10.5640(19)
_cell_length_c                   22.238(4)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      13
_cell_measurement_theta_min      12
_cell_volume                     2435.0(8)
_computing_cell_refinement       P3/PC
_computing_data_collection       'P3/PC (Siemens, 1989)'
_computing_data_reduction        P3/PC
_computing_molecular_graphics    SHELXTL-Plus
_computing_publication_material  SHELXTL-Plus
_computing_structure_refinement  SHELXTL-Plus
_computing_structure_solution    'SHELXTL-Plus (Sheldrick, 1998)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Rebuilt Syntex P2~1~/Siemens P3 four-circle'
_diffrn_measurement_method       \w/2\q
_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  0.0270
_diffrn_reflns_av_sigmaI/netI    0.0381
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            3581
_diffrn_reflns_theta_full        29.06
_diffrn_reflns_theta_max         29.06
_diffrn_reflns_theta_min         2.75
_diffrn_standards_decay_%        3
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.979
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.901
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.358
_refine_diff_density_min         -0.431
_refine_ls_abs_structure_details 'Flack (1983), with 137 Friedel pairs'
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         3343
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0269
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0469P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0680
_refine_ls_wR_factor_ref         0.0691
_reflns_number_gt                3035
_reflns_number_total             3343
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2076.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'geom and difmap' was changed
to 'mixed'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_cell_volume        2434.9(8)
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2209884
_cod_database_fobs_code          2209884