Bis(2,6-dihydroxybenzoato-κ^2^<i>O</i>^1^<i>,O</i>^1'^)(nitrato-κ^2^<i>O</i>,<i>O</i>')bis(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')cerium(III)
Gu, Xiaojian; Wang, Chiya; Hong, Bo; Jin, Hongxiao; Acta Crystallographica Section E 67 (2011) m6–m7; doi:10.1107/S1600536810049755

data_2228792
_publ_section_title
;
 Bis(2,6-dihydroxybenzoato-\k^2^<i>O</i>^1^<i>,O</i>^1'^)(nitrato-\k^2^<i>O</i>,<i>O</i>')bis(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')cerium(III)
;
_journal_coeditor_code           KJ2166
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m6
_journal_page_last               m7
_journal_paper_doi               10.1107/S1600536810049755
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Ce (C7 H8 O3)2 (N O3) (C12 H8 N2)2]'
_chemical_formula_moiety         'C38 H26 Ce N5 O11'
_chemical_formula_sum            'C38 H26 Ce N5 O11'
_chemical_formula_weight         868.76
_chemical_name_systematic
;
Bis(2,6-dihydroxybenzoato-\k^2^<i>O</i>^1^<i>,O</i>^1'^)(nitrato-
\k^2^<i>O</i>,<i>O</i>')bis(1,10-phenanthroline-
\k^2^<i>N</i>,<i>N</i>')cerium(III)
;
_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                 128.062(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.2937(2)
_cell_length_b                   26.7878(3)
_cell_length_c                   14.4056(4)
_cell_measurement_reflns_used    7834
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      67.4531
_cell_measurement_theta_min      3.2967
_cell_volume                     3431.38(15)
_computing_cell_refinement
;
<i>CrysAlis PRO CCD</i> (Oxford Diffraction, 2006)
;
_computing_data_collection
;
<i>CrysAlis PRO CCD</i> (Oxford Diffraction, 2006)
;
_computing_data_reduction
;
<i>CrysAlis PRO RED</i> (Oxford Diffraction, 2006)
;
_computing_molecular_graphics
;
<i>ORTEP-3</i> (Farrugia, 1997) and <i>DIAMOND</i> (Brandenburg &
Berndt, 1999)
;
_computing_publication_material  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 15.9149
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Oxford Diffraction Gemini S Ultra'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_av_sigmaI/netI    0.0497
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11880
_diffrn_reflns_theta_full        67.61
_diffrn_reflns_theta_max         67.61
_diffrn_reflns_theta_min         3.30
_exptl_absorpt_coefficient_mu    10.881
_exptl_absorpt_correction_T_max  0.1284
_exptl_absorpt_correction_T_min  0.0976
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(ABSPACK in CrysAlis PRO RED; Oxford Diffraction, 2006)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.682
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1740
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.32
_refine_diff_density_max         1.598
_refine_diff_density_min         -2.342
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         6060
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0429
_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^)+(0.0672P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1057
_refine_ls_wR_factor_ref         0.1079
_reflns_number_gt                5705
_reflns_number_total             6060
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            kj2166.cif
_cod_data_source_block           I
_cod_original_cell_volume        3431.38(12)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2228792
_cod_database_fobs_code          2228792