Bis{2,2'-[ethane-1,2-diylbis(iminomethylene)]diphenolato-κ^2^<i>O</i>,<i>N</i>,<i>N</i>',<i>O</i>'}cerium(IV) chloroform solvate
Yang, Shu-Ping; Han, Li-Jun; Wang, Da-Qi; Wang, Bo; Acta Crystallographica Section E 63 (2007) m2777–m2778; doi:10.1107/S160053680705101X

data_2215732
_publ_section_title
;Bis{2,2'-[ethane-1,2-diylbis(iminomethylene)]diphenolato-\k^2^<i>O</i>,<i>N</i>,<i>N</i>',<i>O</i>'}cerium(IV)
 chloroform solvate
;
_journal_coeditor_code           AT2424
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2777
_journal_page_last               m2778
_journal_paper_doi               10.1107/S160053680705101X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ce (C16 H18 N2 O2)2] , C H Cl3'
_chemical_formula_moiety         'C32 H36 Ce N4 O4 , C H Cl3'
_chemical_formula_sum            'C33 H37 Ce Cl3 N4 O4'
_chemical_formula_weight         800.14
_chemical_name_systematic
;
Bis{2,2'-[ethane-1,2-diylbis(iminomethylene)]diphenolato-
\k^4^O,N,N',O'}cerium(IV) chloroform solvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.263(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.4930(10)
_cell_length_b                   14.199(2)
_cell_length_c                   20.253(2)
_cell_measurement_reflns_used    5182
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.397
_cell_measurement_theta_min      2.327
_cell_volume                     3481.9(7)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997b)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART 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  0.0637
_diffrn_reflns_av_sigmaI/netI    0.0739
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17037
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.75
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.579
_exptl_absorpt_correction_T_max  0.5779
_exptl_absorpt_correction_T_min  0.4664
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.51
_exptl_crystal_size_min          0.39
_refine_diff_density_max         1.500
_refine_diff_density_min         -0.766
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         6130
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0814
_refine_ls_R_factor_gt           0.0457
_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^)+(0.0568P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1161
_refine_ls_wR_factor_ref         0.1285
_reflns_number_gt                3810
_reflns_number_total             6130
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2424.cif
_cod_data_source_block           I
_cod_original_cell_volume        3481.8(7)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2215732
_cod_database_fobs_code          2215732