Tetrakis(μ-4-chlorobenzoato)bis[(4-chlorobenzoato)(1,10-phenanthroline)dysprosium(III)]
Bi-Song Zhang; Acta Crystallographica Section E 62 (2006) m2645–m2647; doi:10.1107/S1600536806036725

data_2210719
_publ_section_title
Tetrakis(\m-4-chlorobenzoato)bis[(4-chlorobenzoato)(1,10-phenanthroline)dysprosium(III)]
_journal_coeditor_code           NG2068
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2645
_journal_page_last               m2647
_journal_paper_doi               10.1107/S1600536806036725
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Dy2 (C7 H4 Cl O2)6 (C12 H8 N2)2]'
_chemical_formula_moiety         'C66 H40 Cl6 Dy2 N4 O12'
_chemical_formula_sum            'C66 H40 Cl6 Dy2 N4 O12'
_chemical_formula_weight         1618.72
_chemical_name_systematic
;
Tetrakis(\m-4-chlorobenzoato)bis[(4-chlorobenzoato)(1,10-
phenanthroline)dysprosium(III)]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                111.02(3)
_cell_angle_beta                 96.58(3)
_cell_angle_gamma                101.56(3)
_cell_formula_units_Z            1
_cell_length_a                   10.071(2)
_cell_length_b                   11.840(2)
_cell_length_c                   14.300(3)
_cell_measurement_reflns_used    12194
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      2.99
_cell_volume                     1526.6(7)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    SHELXL97
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      290(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \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  0.0548
_diffrn_reflns_av_sigmaI/netI    0.0724
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15082
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         2.99
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_exptl_absorpt_coefficient_mu    2.759
_exptl_absorpt_correction_T_max  0.802
_exptl_absorpt_correction_T_min  0.679
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.761
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             794
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.979
_refine_diff_density_min         -1.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         6889
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0724
_refine_ls_R_factor_gt           0.0466
_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^)+(0.0001P)^2^+3.4415P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0722
_refine_ls_wR_factor_ref         0.0805
_reflns_number_gt                5256
_reflns_number_total             6889
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2068.cif
_cod_data_source_block           I
_cod_database_code               2210719
_cod_database_fobs_code          2210719