Crystal structure of diaquabis(1,10-phenanthroline)-dilanthanum(III) tris(μ-1,4-benzenedicarboxylate), La~2~(H~2~O)~2~(C~12~H~8~N~2~) ~2~(C~8~H~4~O~4~)~3~
Li, X.; Wang, D.-Y.; Hu, H.-M.; Zeitschrift für Kristallographie - New Crystal Structures 220 (2005) 271–272; doi:

data_8101772
_publ_section_title
;
Crystal structure of diaquabis(1,10-phenanthroline)-dilanthanum(III) 
tris(\m-1,4-benzenedicarboxylate), La~2~(H~2~O)~2~(C~12~H~8~N~2~)
~2~(C~8~H~4~O~4~)~3~
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              271
_journal_page_last               272
_journal_volume                  220
_journal_year                    2005
_chemical_formula_moiety         La~2~(H~2~O)~2~(phen)~2~(bdc)~3~
_chemical_formula_structural     La2(H2O)2(C12H8N2)2(C8H4O4)3
_chemical_formula_sum            'C24 H16 La N2 O7'
_chemical_formula_weight         583.30
_chemical_name_systematic
; 
diaquabis(1,10-phenanthroline)lanthanum(III) tris(1,4-benzenedicarboxylate)
;
_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                109.435(6)
_cell_angle_beta                 92.016(4)
_cell_angle_gamma                112.162(3)
_cell_formula_units_Z            2
_cell_length_a                   10.4236(12)
_cell_length_b                   10.8499(9)
_cell_length_c                   11.4483(15)
_cell_measurement_reflns_used    3824
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.6
_cell_volume                     1111.5(2)
_computing_cell_refinement       'RAPID AUTO (Rigaku,2001)'
_computing_data_collection       'RAPID AUTO (Rigaku,2001)'
_computing_data_reduction        'RAPID AUTO (Rigaku,2001)'
_computing_molecular_graphics    'SHELXTL (Siemens, 1994)'
_computing_publication_material  'SHELXTL (Siemens, 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Rigaku R-axis RAPID IP''
_diffrn_measurement_method       Oscillation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotate anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0183
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3824
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.60
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.971
_exptl_absorpt_correction_T_max  0.7699
_exptl_absorpt_correction_T_min  0.6084
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'psi scan'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.743
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             574
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.073
_refine_diff_density_min         -0.831
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       0.0135(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     314
_refine_ls_number_reflns         3824
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0304
_refine_ls_R_factor_gt           0.0292
_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^)+(0.0309P)^2^+3.1263P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0701
_refine_ls_wR_factor_ref         0.0710
_reflns_number_gt                3677
_reflns_number_total             3824
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1523.cff
_cod_data_source_block           51
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8101772