Aqua[tris(2-{5-[(4-methylphenyl)diazenyl]-2-oxidobenzylideneamino}ethyl)amine]samarium(III) acetonitrile monosolvate
Salehzadeh, Sadegh; Mahdavian, Mahsa; Khalaj, Mehdi; Acta Crystallographica Section E 68 (2012) m96–; doi:10.1107/S1600536811054961

data_2233463
_publ_section_title
;
 Aqua[tris(2-{5-[(4-methylphenyl)diazenyl]-2-oxidobenzylideneamino}ethyl)amine]samarium(III)
 acetonitrile monosolvate
;
_journal_coeditor_code           HB6567
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m96
_journal_paper_doi               10.1107/S1600536811054961
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Sm (C48 H45 N10 O3) (H2 O)], C2 H3 N'
_chemical_formula_moiety         'C48 H47 N10 O4 Sm, C2 H3 N'
_chemical_formula_sum            'C50 H50 N11 O4 Sm'
_chemical_formula_weight         1019.36
_chemical_name_systematic
;
Aqua[tris(2-{5-[(4-methylphenyl)diazenyl]-2-
oxidobenzylideneamino}ethyl)amine]samarium(III) acetonitrile monosolvate
;
_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                 95.3750(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.9785(5)
_cell_length_b                   20.4849(4)
_cell_length_c                   11.4683(8)
_cell_measurement_reflns_used    32101
_cell_measurement_temperature    150.0(10)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.7
_cell_volume                     4672.9(4)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2002)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1994)'
_diffrn_ambient_temperature      150.0(10)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f scans and \w scans with \k offsets'
_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  0.1051
_diffrn_reflns_av_sigmaI/netI    0.1481
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            32101
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.67
_exptl_absorpt_coefficient_mu    1.314
_exptl_absorpt_correction_T_max  0.907
_exptl_absorpt_correction_T_min  0.727
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2084
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.907
_refine_diff_density_min         -0.960
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     598
_refine_ls_number_reflns         10613
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.1474
_refine_ls_R_factor_gt           0.0561
_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^)+(0.0418P)^2^+3.7120P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0970
_refine_ls_wR_factor_ref         0.1284
_reflns_number_gt                5694
_reflns_number_total             10613
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6567.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2233463
_cod_database_fobs_code          2233463