Chiral Crown Ether Pillared Lamellar Lanthanide Phosphonates
Helen L. Ngo; Wenbin Lin; Journal of the American Chemical Society 124 (2002) 14298–14299; doi:10.1021/ja027892i

data_4115351
_publ_section_title
;
 Chiral Crown Ether Pillared Lamellar Lanthanide Phosphonates
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14298
_journal_page_last               14299
_journal_paper_doi               10.1021/ja027892i
_journal_volume                  124
_journal_year                    2002
_chemical_formula_sum            'C98 H143 Cl3 Nd2 O50 P6'
_chemical_formula_weight         2701.77
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_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                 121.8880(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   32.758(3)
_cell_length_b                   10.7326(9)
_cell_length_c                   20.0076(16)
_cell_measurement_temperature    293(2)
_cell_volume                     5972.7(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0946
_diffrn_reflns_av_sigmaI/netI    0.1429
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            25543
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    1.096
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_F_000             2784
_refine_diff_density_max         1.307
_refine_diff_density_min         -1.804
_refine_diff_density_rms         0.191
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.06(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     531
_refine_ls_number_reflns         10428
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.1581
_refine_ls_R_factor_gt           0.0841
_refine_ls_shift/su_max          1.197
_refine_ls_shift/su_mean         0.056
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1388P)^2^+15.2928P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2081
_refine_ls_wR_factor_ref         0.2525
_reflns_number_gt                6024
_reflns_number_total             10428
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja027892i-4_s2.cif
_cod_data_source_block           1a
_cod_original_cell_volume        5972.7(8)
_cod_database_code               4115351