Homochiral 3D lanthanide coordination networks with an unprecedented 4966 topology
Cui, Yong; Ngo, Helen L.; White, Peter S.; Lin, Wenbin; Chemical Communications  (2002) 1666–; doi:10.1039/b204249e

data_7114174
_publ_section_title
;
 Homochiral 3D lanthanide coordination networks with an unprecedented 4966
 topology
;
_journal_issue                   16
_journal_name_full               'Chemical Communications'
_journal_page_first              1666
_journal_paper_doi               10.1039/b204249e
_journal_year                    2002
_chemical_formula_sum            'C108 H108 Cl6 Er2 N6 O22'
_chemical_formula_weight         2389.22
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           20
_symmetry_space_group_name_Hall  'C 2c 2'
_symmetry_space_group_name_H-M   'C 2 2 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.776(3)
_cell_length_b                   34.298(7)
_cell_length_c                   24.724(5)
_cell_measurement_temperature    293(2)
_cell_volume                     10834(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_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  0.0693
_diffrn_reflns_av_sigmaI/netI    0.0687
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            65074
_diffrn_reflns_theta_full        28.48
_diffrn_reflns_theta_max         28.48
_diffrn_reflns_theta_min         1.19
_exptl_absorpt_coefficient_mu    1.758
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4848
_refine_diff_density_max         1.048
_refine_diff_density_min         -1.599
_refine_diff_density_rms         0.151
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.001(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     600
_refine_ls_number_reflns         12898
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0855
_refine_ls_R_factor_gt           0.0469
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0690P)^2^+20.1327P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1097
_refine_ls_wR_factor_ref         0.1287
_reflns_number_gt                9742
_reflns_number_total             12898
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b204249e.txt
_cod_data_source_block           Compound_1b
_cod_original_cell_volume        10833(4)
_cod_database_code               7114174