Tetrakis(μ-naphthalene-1-acetato)bis(naphthalene-1-acetato)bis(1,10-phenanthroline)samarium(III)terbium(III) <i>N</i>,<i>N</i>-dimethylformamide disolvate
Xia, Hai-Tao; Liu, Yu-Fen; Wang, Da-Qi; Yang, Shu-Ping; Acta Crystallographica Section E 63 (2007) m2797–m2798; doi:10.1107/S1600536807051720

data_2215735
_publ_section_title
;Tetrakis(\m-naphthalene-1-acetato)bis(naphthalene-1-acetato)bis(1,10-phenanthroline)samarium(III)terbium(III)
 <i>N</i>,<i>N</i>-dimethylformamide disolvate
;
_journal_coeditor_code           AT2428
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2797
_journal_page_last               m2798
_journal_paper_doi               10.1107/S1600536807051720
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'[Sm Tb (C12 H9 O2)6 (C12 H8 N2)2], 2C3 H7 N O'
_chemical_formula_moiety         'C96 H70 N4 O12 Sm Tb, 2(C3 H7 N O)'
_chemical_formula_sum            'C102 H84 N6 O14 Sm Tb'
_chemical_formula_weight         1927.02
_chemical_name_systematic
;
Tetrakis(\m-naphthalene-1-acetato)bis(naphthalene-1-acetato)bis(1,10-
phenanthroline)samarium(III)terbium(III) <i>N</i>,<i>N</i>-dimethylformamide
disolvate
;
_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                 103.723(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.4985(14)
_cell_length_b                   15.1320(17)
_cell_length_c                   22.181(2)
_cell_measurement_reflns_used    9128
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.922
_cell_measurement_theta_min      2.411
_cell_volume                     4401.3(8)
_computing_cell_refinement       '<i>SMART</i> (Siemens, 1996)'
_computing_data_collection       '<i>SMART</i> (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997b)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD 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  0.0404
_diffrn_reflns_av_sigmaI/netI    0.0485
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            21723
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.55
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.527
_exptl_absorpt_correction_T_max  0.8876
_exptl_absorpt_correction_T_min  0.4661
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1954
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.466
_refine_diff_density_min         -0.983
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         7724
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0529
_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^)+(0.0325P)^2^+19.4345P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1116
_refine_ls_wR_factor_ref         0.1179
_reflns_number_gt                6069
_reflns_number_total             7724
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2428.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2215735
_cod_database_fobs_code          2215735