μ-2,3,5,6-Tetra-2-pyridylpyrazine-κ^3^<i>N</i>^1^,<i>N</i>^2^,<i>N</i>^6^:κ^3^<i>N</i>^3^,<i>N</i>^4^,<i>N</i>^5^-bis[(methanol-κ<i>O</i>)(nitrato-κ^2^<i>O</i>,<i>O</i>')(nitrato-κ<i>O</i>)cadmium(II)]
Seyed Sadjadi, Mirabdullah; Ebadi, Amin; Zare, Karim; Amani, Vahid; Khavasi, Hamid Reza; Acta Crystallographica Section E 64 (2008) m1050–m1051; doi:10.1107/S1600536808022320

data_2219049
_publ_section_title
\m-2,3,5,6-Tetra-2-pyridylpyrazine-\k^3^<i>N</i>^1^,<i>N</i>^2^,<i>N</i>^6^:\k^3^<i>N</i>^3^,<i>N</i>^4^,<i>N</i>^5^-bis[(methanol-\k<i>O</i>)(nitrato-\k^2^<i>O</i>,<i>O</i>')(nitrato-\k<i>O</i>)cadmium(II)]
_journal_coeditor_code           HK2497
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1050
_journal_page_last               m1051
_journal_paper_doi               10.1107/S1600536808022320
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cd2 (N O3)4 (C24 H16 N6) (C H4 O)2]'
_chemical_formula_moiety         'C26 H24 Cd2 N10 O14'
_chemical_formula_sum            'C26 H24 Cd2 N10 O14'
_chemical_formula_weight         925.37
_chemical_name_systematic
;
\m-2,3,5,6-Tetra-2-pyridylpyrazine-
\k^3^N^1^,<i>N</i>^2^,<i>N</i>^6^:\k^3^<i>N</i>^3^,<i>N</i>^4^,<i>N</i>^5^-
bis[(methanol-\kO)(nitrato-\k^2^<i>O</i>,<i>O</i>')(nitrato-\kO)cadmium(II)]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 93.847(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.0777(12)
_cell_length_b                   10.8949(9)
_cell_length_c                   16.690(2)
_cell_measurement_reflns_used    1543
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.24
_cell_measurement_theta_min      2.92
_cell_volume                     1646.9(3)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2005)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2005)'
_computing_data_reduction        'X-RED (Stoe & Cie, 2005)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean '0.15 mm'
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Stoe IPDSII'
_diffrn_measurement_method       'rotation method'
_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  0.0750
_diffrn_reflns_av_sigmaI/netI    0.0292
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            4664
_diffrn_reflns_theta_full        29.84
_diffrn_reflns_theta_max         29.84
_diffrn_reflns_theta_min         2.92
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.375
_exptl_absorpt_correction_T_max  0.710
_exptl_absorpt_correction_T_min  0.510
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'Shape of crystal determined optically (X-SHAPE; Stoe & Cie, 2005)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.866
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             916
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.998
_refine_diff_density_min         -0.948
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         4642
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0643
_refine_ls_R_factor_gt           0.0618
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1202P)^2^+2.8103P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1675
_refine_ls_wR_factor_ref         0.1712
_reflns_number_gt                4223
_reflns_number_total             4642
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2497.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2219049
_cod_database_fobs_code          2219049