Chiral Porous Solids Based on Lamellar Lanthanide Phosphonates
Owen R. Evans; Helen L. Ngo; Wenbin Lin; Journal of the American Chemical Society 123 (2001) 10395–10396; doi:10.1021/ja0163772

data_4115731
_publ_section_title
;
 Chiral Porous Solids Based on Lamellar Lanthanide Phosphonates
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10395
_journal_page_last               10396
_journal_paper_doi               10.1021/ja0163772
_journal_volume                  123
_journal_year                    2001
_chemical_formula_sum            'C56 H44 Gd O12 P4'
_chemical_formula_weight         1190.04
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 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            5
_cell_length_a                   7.7710(4)
_cell_length_b                   23.8998(13)
_cell_length_c                   32.6762(17)
_cell_measurement_temperature    213(2)
_cell_volume                     6068.8(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.1487
_diffrn_reflns_av_sigmaI/netI    0.1821
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            40615
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.06
_exptl_absorpt_coefficient_mu    1.566
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_F_000             3000
_refine_diff_density_max         1.158
_refine_diff_density_min         -3.241
_refine_diff_density_rms         0.188
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     708
_refine_ls_number_reflns         14663
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.1887
_refine_ls_R_factor_gt           0.0974
_refine_ls_shift/su_max          6.938
_refine_ls_shift/su_mean         0.061
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0594P)^2^+45.7941P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1884
_refine_ls_wR_factor_ref         0.2239
_reflns_number_gt                8025
_reflns_number_total             14663
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0163772_s2.cif
_cod_data_source_block           Compound_1f
_cod_database_code               4115731