Hexakis(μ-naphthalene-1-acetato)bis[(1,10-phenanthroline)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) m2624–m2624; doi:10.1107/S1600536807047095

data_2215343
_publ_section_title
;
 Hexakis(\m-naphthalene-1-acetato)bis[(1,10-phenanthroline)terbium(III)]
 <i>N</i>,<i>N</i>-dimethylformamide disolvate
;
_journal_coeditor_code           AT2407
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2624
_journal_page_last               m2624
_journal_paper_doi               10.1107/S1600536807047095
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'[Tb2 (C12 H9 O2)6 (C12 H8 N2)2] , 2C3 H7 N O'
_chemical_formula_moiety         'C96 H70 Tb2 N4 O12 , 2C3 H7 N O'
_chemical_formula_sum            'C102 H84 N6 O14 Tb2'
_chemical_formula_weight         1935.59
_chemical_name_systematic
;
Hexakis(\m-naphthalene-1-acetato)bis[(1,10-phenanthroline)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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.584(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.4619(16)
_cell_length_b                   15.086(2)
_cell_length_c                   22.166(2)
_cell_measurement_reflns_used    6504
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.308
_cell_measurement_theta_min      2.419
_cell_volume                     4375.7(9)
_computing_cell_refinement       'SMART (Siemens, 1996)'
_computing_data_collection       'SMART (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 0.960
_diffrn_measured_fraction_theta_max 0.960
_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  0.1927
_diffrn_reflns_av_sigmaI/netI    0.1529
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21422
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.56
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.673
_exptl_absorpt_correction_T_max  0.8245
_exptl_absorpt_correction_T_min  0.6516
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1960
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.202
_refine_diff_density_min         -2.724
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         7389
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.1317
_refine_ls_R_factor_gt           0.0773
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0648P)^2^+17.4888P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1559
_refine_ls_wR_factor_ref         0.1965
_reflns_number_gt                4674
_reflns_number_total             7389
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2407.cif
_cod_data_source_block           I
_cod_original_cell_volume        4375.6(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2215343
_cod_database_fobs_code          2215343