Spontaneously Resolved Homochiral 3D Lanthanide−Silver Heterometallic Coordination Framework with Extended Helical Ln−O−Ag Subunits
Gu, Xiaojun; Xue, Dongfeng; Inorganic Chemistry 45 (2006) 9257–9261; doi:10.1021/ic060806l

data_4332754
_publ_section_title
;
 Spontaneously Resolved Homochiral 3D Lanthanide&#x2212;Silver
 Heterometallic Coordination Framework with Extended Helical
 Ln&#x2212;O&#x2212;Ag Subunits
;
_journal_issue                   23
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9257
_journal_page_last               9261
_journal_paper_doi               10.1021/ic060806l
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C20 H15 Ag N3 Nd O8'
_chemical_formula_weight         677.46
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           178
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 61 2 (0 0 5)'
_symmetry_space_group_name_H-M   'P 61 2 2'
_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                120.00
_cell_formula_units_Z            6
_cell_length_a                   11.8241(8)
_cell_length_b                   11.8241(8)
_cell_length_c                   27.418(3)
_cell_measurement_temperature    293(2)
_cell_volume                     3319.7(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0705
_diffrn_reflns_av_sigmaI/netI    0.0487
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            20719
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    3.257
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    2.033
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1962
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.419
_refine_diff_density_min         -0.484
_refine_diff_density_rms         0.087
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(2)
_refine_ls_extinction_coef       0.00029(10)
_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   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2746
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0323
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0254P)^2^+0.1460P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0568
_refine_ls_wR_factor_ref         0.0618
_reflns_number_gt                2239
_reflns_number_total             2746
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060806lsup2.cif
_cod_data_source_block           ds2
_cod_original_cell_volume        3319.8(5)
_cod_original_sg_symbol_H-M      P6(1)22
_cod_database_code               4332754