Crystal structure of bis(μ2-2-fluorobenzoato-κ2 O:O:O′) bis(μ2-2-fluorobenzoato-κ2 O:O′)dinitrato-κ2 O,O′ bis(1,10-phenathroline-κ2 N,N′)diterbium(III), C52H32F4N6O14Tb2
Wen-Hua, Wu; Du, Lin; Zheng, Yan-Rui; Qu, Ya-Jie; Zeitschrift für Kristallographie - New Crystal Structures 231 (2016) 823–825; doi:10.1515/ncrs-2015-0282

data_8107018
_publ_section_title
;
 Crystal structure of bis(\m2-2-fluorobenzoato-\k2 O:O:O&#x2032;)
 bis(\m2-2-fluorobenzoato-\k2 O:O&#x2032;)dinitrato-\k2 O,O&#x2032;
 bis(1,10-phenathroline-\k2 N,N&#x2032;)diterbium(III), C52H32F4N6O14Tb2
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              823
_journal_page_last               825
_journal_paper_doi               10.1515/ncrs-2015-0282
_journal_volume                  231
_journal_year                    2016
_chemical_formula_moiety         'C52 H32 F4 N6 O14 Tb2'
_chemical_formula_sum            'C52 H32 F4 N6 O14 Tb2'
_chemical_formula_weight         1358.67
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                84.45(3)
_cell_angle_beta                 81.22(3)
_cell_angle_gamma                69.46(3)
_cell_formula_units_Z            1
_cell_length_a                   10.745(2)
_cell_length_b                   10.993(2)
_cell_length_c                   11.141(2)
_cell_measurement_reflns_used    10935
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.38
_cell_measurement_theta_min      1.85
_cell_volume                     1216.5(5)
_computing_cell_refinement       '<i>APEX2</i> and <i>SAINT</i> (Bruker 2007)'
_computing_data_collection       '<i>APEX2</i> (Bruker 2007)'
_computing_data_reduction        '<i>SAINT</i> '
_computing_molecular_graphics    'Diamond 3.2i [12]'
_computing_publication_material
;
<i>SHELXTL</i> and <i>PLATON</i> (Spek, 2009 [10])
;
_computing_structure_refinement  '<i>SHELXL-97<i> (Sheldrick, 2008) [11]'
_computing_structure_solution    '<i>SHELXS-97<i> (Sheldrick, 2008) [11]'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'ROTATING ANODE'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5377
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.382
_diffrn_reflns_theta_min         1.852
_exptl_absorpt_coefficient_mu    2.975
_exptl_absorpt_correction_T_max  0.4896
_exptl_absorpt_correction_T_min  0.3751
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2007)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.855
_exptl_crystal_description       block
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.410
_exptl_crystal_size_mid          0.330
_exptl_crystal_size_min          0.280
_refine_diff_density_max         1.015
_refine_diff_density_min         -1.325
_refine_diff_density_rms         0.286
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         5377
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.210
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0345
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0788P)^2^+0.5149P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0887
_refine_ls_wR_factor_ref         0.0992
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4899
_reflns_number_total             5377
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2015-0282_suppl.cif
_cod_data_source_block           a
_cod_original_cell_volume        1216.6(5)
_cod_database_code               8107018
_shelx_estimated_absorpt_t_min   0.375
_shelx_estimated_absorpt_t_max   0.490
_shelxl_version_number           2014-1
_shelx_res_checksum              18180
_shelx_hkl_checksum              35220