Near achiral metal‒organic frameworks from conformationally flexible homochiral ligands resulted by the preferential formation of pseudo-inversion center in asymmetric unit
Jeong, Kyung Seok; Lee, Bo Hyung; Li, Qiaowei; Choi, Sang Beom; Kim, Jaheon; Jeong, Nakcheol; CrystEngComm 13 (2011) 1277–; doi:10.1039/c0ce00426j

data_7205361
_publ_section_title
;
 Near achiral metal--organic frameworks from conformationally flexible
 homochiral ligands resulted by the preferential formation of
 pseudo-inversion center in asymmetric unit
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              1277
_journal_paper_doi               10.1039/c0ce00426j
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C64 H70 La2 N2 O20'
_chemical_formula_weight         1465.04
_chemical_name_systematic
;
?
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                71.042(2)
_cell_angle_beta                 85.290(2)
_cell_angle_gamma                70.907(2)
_cell_formula_units_Z            1
_cell_length_a                   9.7792(13)
_cell_length_b                   11.3331(14)
_cell_length_c                   15.924(2)
_cell_measurement_reflns_used    6969
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      2.2
_cell_volume                     1576.7(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0209
_diffrn_reflns_av_sigmaI/netI    0.0332
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            26953
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    1.412
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             742
_refine_diff_density_max         1.761
_refine_diff_density_min         -0.644
_refine_diff_density_rms         0.110
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.036(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     809
_refine_ls_number_reflns         14277
_refine_ls_number_restraints     34
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0401
_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^)+(0.0593P)^2^+2.9403P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1021
_refine_ls_wR_factor_ref         0.1054
_reflns_number_gt                13152
_reflns_number_total             14277
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CE00426J.TXT
_cod_data_source_block           lac
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P1
_cod_database_code               7205361