Bis[6,6'-dimethoxy-2,2'-(ethane-1,2-diyldiiminodimethylene)diphenolato-κ^2^<i>N</i>,<i>N</i>',<i>O</i>,<i>O</i>']cerium(IV)
Liu, Y.-F.; Xia, H.-T.; Wang, D.-Q.; Yang, S.-P.; Acta Crystallographica Section E 63 (2007) m484–m486; doi:10.1107/S1600536807000992

data_2211995
_publ_section_title
Bis[6,6'-dimethoxy-2,2'-(ethane-1,2-diyldiiminodimethylene)diphenolato-\k^2^<i>N</i>,<i>N</i>',<i>O</i>,<i>O</i>']cerium(IV)
_journal_coeditor_code           AT2196
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m484
_journal_page_last               m486
_journal_paper_doi               10.1107/S1600536807000992
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ce (C18 H22 N2 O4)2]'
_chemical_formula_moiety         'C36 H44 Ce N4 O8'
_chemical_formula_sum            'C36 H44 Ce N4 O8'
_chemical_formula_weight         800.87
_chemical_name_systematic
;
Bis[6,6'-dimethoxy-2,2'-(ethane-1,2-diyldiiminodimethylene)diphenol-
\k^2^N,N',O,O']cerium(IV)
;
_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                 110.116(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   23.166(3)
_cell_length_b                   17.803(2)
_cell_length_c                   27.883(4)
_cell_measurement_reflns_used    9983
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.432
_cell_measurement_theta_min      2.288
_cell_volume                     10798(2)
_computing_cell_refinement       '<i>SAINT</i> (Siemens, 1996)'
_computing_data_collection       '<i>SMART</i> (Siemens, 1996)'
_computing_data_reduction        <i>SAINT</i>
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area-detector'
_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  0.0868
_diffrn_reflns_av_sigmaI/netI    0.1169
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            53789
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.38
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.320
_exptl_absorpt_correction_T_max  0.6774
_exptl_absorpt_correction_T_min  0.6270
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4920
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.32
_refine_diff_density_max         1.404
_refine_diff_density_min         -1.021
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.936
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1328
_refine_ls_number_reflns         18893
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      0.937
_refine_ls_R_factor_all          0.1376
_refine_ls_R_factor_gt           0.0409
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0235P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0680
_refine_ls_wR_factor_ref         0.0899
_reflns_number_gt                9384
_reflns_number_total             18893
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2196.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2211995
_cod_database_fobs_code          2211995