Tris[6-methoxy-2-(phenyliminiomethyl)phenolato]-κ^4^<i>O</i>,<i>O</i>';κ<i>O</i>^1^-tris(thiocyanato-κ<i>N</i>)samarium(III)
Ge, Guo-Di; Shen, Jin-Bei; Zhao, Guo-Liang; Acta Crystallographica Section E 67 (2011) m706–m707; doi:10.1107/S1600536811016205

data_2230477
_publ_section_title
;
 Tris[6-methoxy-2-(phenyliminiomethyl)phenolato]-\k^4^<i>O</i>,<i>O</i>';\k<i>O</i>^1^-tris(thiocyanato-\k<i>N</i>)samarium(III)
;
_journal_coeditor_code           SJ5128
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m706
_journal_page_last               m707
_journal_paper_doi               10.1107/S1600536811016205
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Sm (N C S)3 (C14 H13 N O2)3]'
_chemical_formula_moiety         'C45 H39 N6 O6 S3 Sm'
_chemical_formula_sum            'C45 H39 N6 O6 S3 Sm'
_chemical_formula_weight         1006.35
_chemical_name_systematic
;
Tris[6-methoxy-2-(phenyliminiomethyl)phenolato]-
\k^4^<i>O</i>,<i>O</i>';\k<i>O</i>^1^-tris(thiocyanato-\k<i>N</i>)samarium(III)
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.5821(13)
_cell_length_b                   20.3531(14)
_cell_length_c                   22.4764(16)
_cell_measurement_reflns_used    8408
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      1.70
_cell_volume                     8958.1(11)
_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  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_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  0.0463
_diffrn_reflns_av_sigmaI/netI    0.0650
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            44977
_diffrn_reflns_theta_full        27.43
_diffrn_reflns_theta_max         27.43
_diffrn_reflns_theta_min         1.70
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.505
_exptl_absorpt_correction_T_max  0.879
_exptl_absorpt_correction_T_min  0.820
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4072
_exptl_crystal_size_max          0.192
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.086
_refine_diff_density_max         0.599
_refine_diff_density_min         -0.479
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     562
_refine_ls_number_reflns         10202
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.0918
_refine_ls_R_factor_gt           0.0395
_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^)+(0.0276P)^2^P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0646
_refine_ls_wR_factor_ref         0.0771
_reflns_number_gt                5925
_reflns_number_total             10202
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj5128.cif
_cod_data_source_block           I
_cod_database_code               2230477
_cod_database_fobs_code          2230477