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_7114173
_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 Gd2 N6 O22'
_chemical_formula_weight         2369.20
_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                   12.816(3)
_cell_length_b                   34.481(7)
_cell_length_c                   24.816(5)
_cell_measurement_temperature    293(2)
_cell_volume                     10966(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 0.882
_diffrn_measured_fraction_theta_max 0.882
_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  0.0431
_diffrn_reflns_av_sigmaI/netI    0.0375
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            62539
_diffrn_reflns_theta_full        28.53
_diffrn_reflns_theta_max         28.53
_diffrn_reflns_theta_min         1.18
_exptl_absorpt_coefficient_mu    1.416
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4816
_refine_diff_density_max         0.900
_refine_diff_density_min         -1.406
_refine_diff_density_rms         0.132
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.003(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     600
_refine_ls_number_reflns         12076
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_gt           0.0450
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0771P)^2^+16.2770P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1144
_refine_ls_wR_factor_ref         0.1324
_reflns_number_gt                9951
_reflns_number_total             12076
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b204249e.txt
_cod_data_source_block           Compound_1a
_cod_original_cell_volume        10967(4)
_cod_database_code               7114173