Crystal structure of bis(μ-3-nitrobenzoato)-κ^3^<i>O</i>,<i>O</i>':<i>O</i>;κ^3^<i>O</i>:<i>O</i>,<i>O</i>'-bis[bis(3-cyanopyridine-κ<i>N</i>^1^)(3-nitrobenzoato-κ^2^<i>O</i>,<i>O</i>')cadmium]
Hökelek, Tuncer; Akduran, Nurcan; Özen, Azer; Uğurlu, Güventürk; Necefoğlu, Hacali; Acta Crystallographica Section E 73 (2017) 413–416; doi:10.1107/S2056989017002675

data_2242034
_publ_section_title
;
 Crystal structure of
 bis(\m-3-nitrobenzoato)-\k^3^<i>O</i>,<i>O</i>':<i>O</i>;\k^3^<i>O</i>:<i>O</i>,<i>O</i>'-bis[bis(3-cyanopyridine-\k<i>N</i>^1^)(3-nitrobenzoato-\k^2^<i>O</i>,<i>O</i>')cadmium]
;
_journal_coeditor_code           WM5366
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              413
_journal_page_last               416
_journal_paper_doi               10.1107/S2056989017002675
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          '[Cd2 (C7 H4 N O4)4 (C6 H4 N2)4]'
_chemical_formula_moiety         'C52 H32 Cd2 N12 O16'
_chemical_formula_sum            'C52 H32 Cd2 N12 O16'
_chemical_formula_weight         1305.72
_chemical_name_systematic
Bis(\m-3-nitrobenzoato)-\k^3^<i>O</i>,<i>O</i>':<i>O</i>;\k^3^<i>O</i>:<i>O</i>,<i>O</i>'-bis[bis(3-cyanopyridine-\k<i>N</i>^1^)(3-nitrobenzoato-\k^2^<i>O</i>,<i>O</i>')cadmium]
_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                105.022(3)
_cell_angle_beta                 97.347(3)
_cell_angle_gamma                104.866(2)
_cell_formula_units_Z            1
_cell_length_a                   8.5237(3)
_cell_length_b                   12.7145(4)
_cell_length_c                   13.0583(5)
_cell_measurement_reflns_used    9607
_cell_measurement_temperature    296
_cell_measurement_theta_max      28.33
_cell_measurement_theta_min      3.08
_cell_volume                     1292.12(8)
_computing_cell_refinement
;
<i>SAINT</i> (Bruker, 2012)
;
_computing_data_collection
;
<i>APEX2</i> (Bruker, 2012)
;
_computing_data_reduction
;
<i>SAINT</i> (Bruker, 2012)'
;
_computing_molecular_graphics
;
<i>ORTEP-3</i> for Windows (Farrugia, 2012)
;
_computing_publication_material
;
WinGX (Farrugia, 2012) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
<i>SHELXL97</i> (Sheldrick, 2008)
;
_computing_structure_solution
;
<i>SHELXS97</i> (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0291
_diffrn_reflns_av_sigmaI/netI    0.0140
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            65471
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         3.08
_exptl_absorpt_coefficient_mu    0.908
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6150
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2012)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             652
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.006
_refine_diff_density_min         -0.753
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.218
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         6414
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.218
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0293
_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^)+(0.0277P)^2^+0.8651P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0674
_refine_ls_wR_factor_ref         0.0722
_reflns_number_gt                5828
_reflns_number_total             6414
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            wm5366sup1.cif
_cod_data_source_block           I
_cod_database_code               2242034
_cod_database_fobs_code          2242034