Tetrakis(nitrato-κ^2^<i>O</i>,<i>O</i>')bis(4-phenylpyridine-κ<i>N</i>)cerium(IV)
Zhong, H.; Zeng, X.-R.; Yang, X.-M.; Luo, Q.-Y.; Acta Crystallographica Section E 63 (2007) m1455–; doi:10.1107/S1600536807018831

data_2213103
_publ_section_title
Tetrakis(nitrato-\k^2^<i>O</i>,<i>O</i>')bis(4-phenylpyridine-\k<i>N</i>)cerium(IV)
_journal_coeditor_code           AT2273
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1455
_journal_paper_doi               10.1107/S1600536807018831
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ce (N O3)4 (C11 H9 N)2]'
_chemical_formula_moiety         'C22 H18 Ce N6 O12'
_chemical_formula_sum            'C22 H18 Ce N6 O12'
_chemical_formula_weight         698.54
_chemical_name_systematic
;
Tetrakis(nitrato-\k^2^<i>O</i>,<i>O</i>')bis(4-phenylpyridine-\kN)cerium(IV)
;
_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                 118.834(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.136(5)
_cell_length_b                   7.8079(14)
_cell_length_c                   18.310(3)
_cell_measurement_reflns_used    8223
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      29.461
_cell_measurement_theta_min      2.536
_cell_volume                     2521.8(9)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Siemens, 1996)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Bruker APEXII area-detector diffracmeter'
_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  0.0144
_diffrn_reflns_av_sigmaI/netI    0.0113
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            7911
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.31
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.883
_exptl_absorpt_correction_T_max  0.6966
_exptl_absorpt_correction_T_min  0.5196
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.840
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plane
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.469
_refine_diff_density_min         -0.556
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         2399
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0228
_refine_ls_R_factor_gt           0.0223
_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^)+(0.0526P)^2^+2.9178P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0721
_refine_ls_wR_factor_ref         0.0725
_reflns_number_gt                2357
_reflns_number_total             2399
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2273.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2213103
_cod_database_fobs_code          2213103