Trinitratobis{<i>N</i>'-[1-(2-pyridyl)ethylidene]isonicotinohydrazide}cerium(III): a three-dimensional cerium–organic supramolecular structure
Zhang, Ying-Ying; Liu, Shi-Xiong; Acta Crystallographica Section C 65 (2009) m269–m272; doi:10.1107/S0108270109023385

data_2017201
_publ_section_title
;Trinitratobis{<i>N</i>'-[1-(2-pyridyl)ethylidene]isonicotinohydrazide}cerium(III):
 a three-dimensional cerium--organic supramolecular structure
;
_journal_coeditor_code           SK3327
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m269
_journal_page_last               m272
_journal_paper_doi               10.1107/S0108270109023385
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Ce (N O3)3 (C13 H12 N4 O)2]'
_chemical_formula_moiety         'C26 H24 Ce N11 O11'
_chemical_formula_sum            'C26 H24 Ce N11 O11'
_chemical_formula_weight         806.68
_chemical_name_systematic
;
Trinitratobis{<i>N</i>'-[1-(2-
pyridyl)ethylidene]isonicotinohydrazide}cerium(III)
;
_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                 122.317(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.842(11)
_cell_length_b                   10.591(4)
_cell_length_c                   15.105(5)
_cell_measurement_reflns_used    3384
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.06
_cell_volume                     2953(2)
_computing_cell_refinement
'TEXRAY (Molecular Structure Corporation, 1999)'
_computing_data_collection
'TEXRAY (Molecular Structure Corporation, 1999)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1999)'
_computing_molecular_graphics    'ORTEX (McArdle, 1995)'
_computing_publication_material  'SHELXL97/2 (Sheldrick,2008)'
_computing_structure_refinement  'SHELXL98 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS98 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Weissenberg IP'
_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  0.0293
_diffrn_reflns_av_sigmaI/netI    0.0242
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14241
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.06
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count -
_diffrn_standards_interval_time  -
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.624
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6863
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'(TEXRAY; Molecular Structure Corporation, 1999)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.815
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1612
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.216
_refine_diff_density_min         -0.684
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     224
_refine_ls_number_reflns         3384
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.0268
_refine_ls_R_factor_gt           0.0250
_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^)+(0.0201P)^2^+6.58P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0589
_refine_ls_wR_factor_ref         0.0598
_reflns_number_gt                3226
_reflns_number_total             3384
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk3327.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2017201
_cod_database_fobs_code          2017201