[2-Amino-4,6-bis(2-pyridyl)-1,3,5-triazine-κ^3^<i>N</i>^4^,<i>N</i>^5^,<i>N</i>^6^]dichloridocadmium(II)
Cao, Man-Li; Shi, Lei; Acta Crystallographica Section E 67 (2011) m638–; doi:10.1107/S1600536811012517

data_2230205
_publ_section_title
;
 [2-Amino-4,6-bis(2-pyridyl)-1,3,5-triazine-\k^3^<i>N</i>^4^,<i>N</i>^5^,<i>N</i>^6^]dichloridocadmium(II)
;
_journal_coeditor_code           ZQ2094
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m638
_journal_paper_doi               10.1107/S1600536811012517
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cd Cl2 (C13 H10 N6)]'
_chemical_formula_moiety         'C13 H10 Cd Cl2 N6'
_chemical_formula_sum            'C13 H10 Cd Cl2 N6'
_chemical_formula_weight         433.58
_chemical_name_systematic
;
[2-Amino-4,6-bis(2-pyridyl)-1,3,5-triazine-
\k^3^<i>N</i>^4^,<i>N</i>^5^,<i>N</i>^6^]dichloridocadmium(II)
;
_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           SHELXL-97
_cell_angle_alpha                82.5151(9)
_cell_angle_beta                 65.6360(10)
_cell_angle_gamma                82.7980(10)
_cell_formula_units_Z            2
_cell_length_a                   8.8750(6)
_cell_length_b                   9.2010(7)
_cell_length_c                   10.2677(7)
_cell_measurement_reflns_used    2588
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.99
_cell_measurement_theta_min      2.19
_cell_volume                     754.89(9)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'SMART (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker SMART APEX CCD 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  0.0137
_diffrn_reflns_av_sigmaI/netI    0.0219
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5102
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.19
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.804
_exptl_absorpt_correction_T_max  0.6358
_exptl_absorpt_correction_T_min  0.5807
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.908
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.279
_refine_diff_density_min         -0.302
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2588
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0205
_refine_ls_R_factor_gt           0.0196
_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^)+(0.0354P)^2^+0.2818P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0547
_refine_ls_wR_factor_ref         0.0559
_reflns_number_gt                2499
_reflns_number_total             2588
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zq2094.cif
_cod_data_source_block           I
_cod_database_code               2230205
_cod_database_fobs_code          2230205