Tetrakis(μ-2,4-difluorobenzoato)bis[(2,4-difluorobenzoato)(1,10-phenanthroline)gadolinium(III)]
Wang, Shou-Bin; He, Hong-Mei; Li, Sheng; Tang, Kun; Acta Crystallographica Section E 64 (2008) m516–; doi:10.1107/S1600536808004431

data_2217879
_publ_section_title
Tetrakis(\m-2,4-difluorobenzoato)bis[(2,4-difluorobenzoato)(1,10-phenanthroline)gadolinium(III)]
_journal_coeditor_code           CF2184
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m516
_journal_paper_doi               10.1107/S1600536808004431
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Gd2 (C7 H3 F2 O2)6 (C12 H8 N2)2]'
_chemical_formula_moiety         'C66 H34 F12 Gd2 N4 O12'
_chemical_formula_sum            'C66 H34 F12 Gd2 N4 O12'
_chemical_formula_weight         1617.47
_chemical_name_systematic
;
Tetrakis(\m-2,4-difluorobenzoato)bis[(2,4-difluorobenzoato)(1,10-
phenanthroline)gadolinium(III)]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 109.364(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.132(3)
_cell_length_b                   13.663(3)
_cell_length_c                   15.286(3)
_cell_measurement_reflns_used    5535
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      2.05
_cell_volume                     2981.6(11)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2001)'
_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      295(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0372
_diffrn_reflns_av_sigmaI/netI    0.0397
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15634
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.05
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.312
_exptl_absorpt_correction_T_max  0.837
_exptl_absorpt_correction_T_min  0.516
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.802
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1580
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.692
_refine_diff_density_min         -0.639
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         5535
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0318
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0528P)^2^+4.39P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0841
_refine_ls_wR_factor_ref         0.0946
_reflns_number_gt                4598
_reflns_number_total             5535
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf2184.cif
_cod_data_source_block           I
_cod_original_cell_volume        2981.6(9)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2217879
_cod_database_fobs_code          2217879