Tris(2-formylphenolato-κ^2^<i>O</i>,<i>O</i>')(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')samarium(III)
Zhong, Yun; Yang, Jinbing; Hu, Ling; Acta Crystallographica Section E 69 (2013) m430–; doi:10.1107/S1600536813016139

data_2238334
_publ_section_title
;
 Tris(2-formylphenolato-\k^2^<i>O</i>,<i>O</i>')(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')samarium(III)
;
_journal_coeditor_code           FF2109
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m430
_journal_paper_doi               10.1107/S1600536813016139
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Sm (C7 H5 O2)3 (C12 H8 N2)]'
_chemical_formula_moiety         'C33 H23 N2 O6 Sm'
_chemical_formula_sum            'C33 H23 N2 O6 Sm'
_chemical_formula_weight         693.88
_chemical_name_systematic
Tris(2-formylphenolato-\k^2^<i>O</i>,<i>O</i>')(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')samarium(III)
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 115.28
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.1921(9)
_cell_length_b                   14.6474(6)
_cell_length_c                   17.4681(7)
_cell_measurement_reflns_used    9986
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.36
_cell_measurement_theta_min      2.34
_cell_volume                     5597.1(4)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_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      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       '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  0.0171
_diffrn_reflns_av_sigmaI/netI    0.0139
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20817
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         2.34
_exptl_absorpt_coefficient_mu    2.148
_exptl_absorpt_correction_T_max  0.6733
_exptl_absorpt_correction_T_min  0.5202
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.647
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2760
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.444
_refine_diff_density_min         -0.315
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         5066
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0207
_refine_ls_R_factor_gt           0.0174
_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^)+(0.0247P)^2^+4.8252P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0459
_refine_ls_wR_factor_ref         0.0487
_reflns_number_gt                4612
_reflns_number_total             5066
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ff2109.cif
_cod_data_source_block           I
_cod_original_cell_volume        5596.8(4)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2238334
_cod_database_fobs_code          2238334