Tris{2-methoxy-6-[(4-methylphenyl)iminiomethyl]phenolato-κ^2^<i>O</i>,<i>O</i>'}tris(thiocyanato-κ<i>N</i>)cerium(III)
Liu, Jian-Feng; Xian, Hui-Duo; Zhao, Guo-Liang; Acta Crystallographica Section E 65 (2009) m650–; doi:10.1107/S1600536809016808

data_2221882
_publ_section_title
Tris{2-methoxy-6-[(4-methylphenyl)iminiomethyl]phenolato-\k^2^<i>O</i>,<i>O</i>'}tris(thiocyanato-\k<i>N</i>)cerium(III)
_journal_coeditor_code           AT2767
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m650
_journal_paper_doi               10.1107/S1600536809016808
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Ce (N C S)3 (C15 H15 N O2)3]'
_chemical_formula_moiety         'C48 H45 Ce N6 O6 S3'
_chemical_formula_sum            'C48 H45 Ce N6 O6 S3'
_chemical_formula_weight         1038.23
_chemical_name_systematic
;
Tris{2-methoxy-6-[(4-methylphenyl)iminiomethyl]phenolato-
\k^2^<i>O</i>,<i>O</i>'}tris(thiocyanato-\k<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                 105.9790(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.6730(3)
_cell_length_b                   14.2407(2)
_cell_length_c                   22.1918(4)
_cell_measurement_reflns_used    5835
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      1.91
_cell_volume                     5065.53(15)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX2 area-detector diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0934
_diffrn_reflns_av_sigmaI/netI    0.0643
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            78580
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         1.91
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.073
_exptl_absorpt_correction_T_max  0.909
_exptl_absorpt_correction_T_min  0.868
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2116
_exptl_crystal_size_max          0.318
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.089
_refine_diff_density_max         0.695
_refine_diff_density_min         -0.443
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         11645
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0914
_refine_ls_R_factor_gt           0.0451
_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^)+(0.0507P)^2^+0.4997P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0989
_refine_ls_wR_factor_ref         0.1172
_reflns_number_gt                7080
_reflns_number_total             11645
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            at2767.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2221882
_cod_database_fobs_code          2221882