Bis{2-methoxy-6-[(4-methylphenyl)iminiomethyl]phenolato-κ^2^<i>O</i>^1^,<i>O</i>^2^}tris(nitrato-κ^2^<i>O</i>,<i>O</i>')methanolsamarium(III)
Guo, Hang-Ming; Acta Crystallographica Section E 67 (2011) m184–m185; doi:10.1107/S1600536811000407

data_2228985
_publ_section_title
;
 Bis{2-methoxy-6-[(4-methylphenyl)iminiomethyl]phenolato-\k^2^<i>O</i>^1^,<i>O</i>^2^}tris(nitrato-\k^2^<i>O</i>,<i>O</i>')methanolsamarium(III)
;
_journal_coeditor_code           BV2165
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m184
_journal_page_last               m185
_journal_paper_doi               10.1107/S1600536811000407
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Sm (N O3)3 (C15 H15 N O2)2 (C H4 O)]'
_chemical_formula_moiety         'C31 H34 N5 O14 Sm'
_chemical_formula_sum            'C31 H34 N5 O14 Sm'
_chemical_formula_weight         850.99
_chemical_name_systematic
;
MethanolBis{2-methoxy-6-[(4-methylphenyl)iminiomethyl]phenolato-
\k^2^<i>O</i>^1^,<i>O</i>^2^}tris(nitrato-\k^2^<i>O</i>,<i>O</i>')samarium(III)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                73.402(8)
_cell_angle_beta                 85.738(7)
_cell_angle_gamma                79.230(7)
_cell_formula_units_Z            2
_cell_length_a                   7.8547(10)
_cell_length_b                   14.6893(19)
_cell_length_c                   16.590(2)
_cell_measurement_reflns_used    7607
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.66
_cell_volume                     1801.6(4)
_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 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  0.0432
_diffrn_reflns_av_sigmaI/netI    0.0405
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            25616
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    1.702
_exptl_absorpt_correction_T_max  0.870
_exptl_absorpt_correction_T_min  0.797
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             858
_exptl_crystal_size_max          0.261
_exptl_crystal_size_mid          0.111
_exptl_crystal_size_min          0.082
_refine_diff_density_max         0.911
_refine_diff_density_min         -0.732
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     474
_refine_ls_number_reflns         6337
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0431
_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^)+(0.0718P)^2^+2.0645P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1184
_refine_ls_wR_factor_ref         0.1226
_reflns_number_gt                5512
_reflns_number_total             6337
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            bv2165.cif
_cod_data_source_block           I
_cod_database_code               2228985
_cod_database_fobs_code          2228985