Bis[5,6-diphenyl-3-(2-pyridyl)-1,2,4-triazine-κ^2^<i>N</i>,<i>N</i>']bis(nitrato-κ<i>O</i>)cadmium(II)
Naser Eltaher Eltayeb; Siang Guan Teoh; Jeannie Bee-Jan Teh; Hoong-Kun Fun; Bohari M. Yamin; Kamarulazizi Ibrahim; Acta Crystallographica Section E 62 (2006) m3336–m3337; doi:10.1107/S160053680604757X

data_2211541
_publ_section_title
Bis[5,6-diphenyl-3-(2-pyridyl)-1,2,4-triazine-\k^2^<i>N</i>,<i>N</i>']bis(nitrato-\k<i>O</i>)cadmium(II)
_journal_coeditor_code           NG2148
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3336
_journal_page_last               m3337
_journal_paper_doi               10.1107/S160053680604757X
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cd (N O3)2 (C20 H14 N4)2]'
_chemical_formula_moiety         'C40 H28 Cd N10 O6'
_chemical_formula_sum            'C40 H28 Cd N10 O6'
_chemical_formula_weight         857.12
_chemical_name_systematic
;
Bis[5,6-diphenyl-3-(2-pyridyl)-1,2,4-triazine-\k^2^N,N']bis(nitrato-
\kO)cadmium(II)
;
_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                 94.8090(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.8191(2)
_cell_length_b                   8.47560(10)
_cell_length_c                   26.8765(4)
_cell_measurement_reflns_used    8987
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      40.00
_cell_measurement_theta_min      1.52
_cell_volume                     3590.82(8)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material
;
SHELXTL and PLATON (Spek, 2003)
;
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1998)'
_diffrn_ambient_temperature      297(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type
;
Bruker SMART APEX-2 CCD
;
_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  0.0365
_diffrn_reflns_av_sigmaI/netI    0.0228
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            81732
_diffrn_reflns_theta_full        40.00
_diffrn_reflns_theta_max         40.00
_diffrn_reflns_theta_min         1.52
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.674
_exptl_absorpt_correction_T_max  0.9229
_exptl_absorpt_correction_T_min  0.8168
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS;, Bruker, 2005)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Slab
_exptl_crystal_F_000             1736
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.635
_refine_diff_density_min         -0.421
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         11133
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0284
_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^)+(0.0397P)^2^+1.338P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0727
_refine_ls_wR_factor_ref         0.0815
_reflns_number_gt                9320
_reflns_number_total             11133
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2148.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2211541
_cod_database_fobs_code          2211541