Tetrakis(μ-4-methoxybenzoato)bis[(4-methoxybenzoato)(1,10-phenanthroline)terbium(III)]
Gao, Zhi-Hua; Wang, Hao; He, Jing-Yu; Wang, Rui-Fen; Acta Crystallographica Section E 65 (2009) m1240–m1241; doi:10.1107/S1600536809037751

data_2223352
_publ_section_title
Tetrakis(\m-4-methoxybenzoato)bis[(4-methoxybenzoato)(1,10-phenanthroline)terbium(III)]
_journal_coeditor_code           CV2614
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1240
_journal_page_last               m1241
_journal_paper_doi               10.1107/S1600536809037751
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Tb2 (C8 H7 O3)6 (C12 H8 N2)2]'
_chemical_formula_moiety         'C72 H58 N4 O18 Tb2'
_chemical_formula_sum            'C72 H58 N4 O18 Tb2'
_chemical_formula_weight         1585.06
_chemical_melting_point          513
_chemical_name_common            'p-methoxybenzoate phenanthroline terbium'
_chemical_name_systematic
;
Tetrakis(\m-4-methoxybenzoato)bis[(4-methoxybenzoato)(1,10-
phenanthroline)terbium(III)]
;
_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                 109.070(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.055(2)
_cell_length_b                   15.1404(12)
_cell_length_c                   25.954(3)
_cell_measurement_reflns_used    9702
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.654
_cell_measurement_theta_min      2.341
_cell_volume                     6705.4(12)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (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 APEXII 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  0.0479
_diffrn_reflns_av_sigmaI/netI    0.0601
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            33244
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.19
_exptl_absorpt_coefficient_mu    2.167
_exptl_absorpt_correction_T_max  0.6134
_exptl_absorpt_correction_T_min  0.5821
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3168
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.518
_refine_diff_density_min         -1.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     865
_refine_ls_number_reflns         11810
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0814
_refine_ls_R_factor_gt           0.0425
_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^)+(0.0296P)^2^+25.2631P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0850
_refine_ls_wR_factor_ref         0.1120
_reflns_number_gt                8197
_reflns_number_total             11810
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv2614.cif
_cod_data_source_block           I
_cod_original_cell_volume        6705.3(11)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2223352
_cod_database_fobs_code          2223352