Crystal structure of bis(1,10-phenanthroline-N,N)bis(2-chlorobenzoato)tetrakis (μ-2-chlorobenzoato)dilanthanum(III), La~2~(C~12~H~8~N~2~)~2~(ClC~7~H~4~O~2~)~6~
Zhang, B.-S.; Zeitschrift für Kristallographie - New Crystal Structures 221 (2006) 191–194; doi:

data_8101960
_publ_section_title
;
Crystal structure of bis(1,10-phenanthroline-N,N)bis(2-chlorobenzoato)tetrakis
(\m-2-chlorobenzoato)dilanthanum(III), La~2~(C~12~H~8~N~2~)~2~(ClC~7~H~4~O~2~)~6~
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              191
_journal_page_last               194
_journal_volume                  221
_journal_year                    2006
_chemical_formula_sum            'C66 H40 Cl6 La2 N4 O12'
_chemical_formula_weight         1571.54
_chemical_name_systematic
; 
bis(1,10-phenanthroline-N,N')bis(2-chlorobenzoato)tetrakis(\m-2-
chlorobenzoato)dilanthanum(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                85.270(2)
_cell_angle_beta                 73.661(2)
_cell_angle_gamma                86.307(2)
_cell_formula_units_Z            2
_cell_length_a                   11.9963(3)
_cell_length_b                   12.6912(3)
_cell_length_c                   21.2420(7)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.49
_cell_measurement_theta_min      2.00
_cell_volume                     3089.99(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'BRUKER APEX CCD II'
_diffrn_measurement_method       phi/omega
_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  0.0559
_diffrn_reflns_av_sigmaI/netI    0.0752
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            43108
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    1.691
_exptl_crystal_colour            yellowish
_exptl_crystal_density_diffrn    1.689
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.193
_exptl_crystal_size_min          0.172
_refine_diff_density_max         1.115
_refine_diff_density_min         -0.881
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       0.0011(2)
_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   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     851
_refine_ls_number_reflns         13433
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0916
_refine_ls_R_factor_gt           0.0570
_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^)+(0.0000P)^2^+18.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1404
_refine_ls_wR_factor_ref         0.1546
_reflns_number_gt                9012
_reflns_number_total             13433
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1764.cff
_cod_data_source_block           1267-1764
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8101960