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_7205360
_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            'C32 H36 La N O10'
_chemical_formula_weight         733.53
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_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                70.517(4)
_cell_angle_beta                 84.668(4)
_cell_angle_gamma                71.046(4)
_cell_formula_units_Z            2
_cell_length_a                   9.799(2)
_cell_length_b                   11.272(3)
_cell_length_c                   15.935(4)
_cell_measurement_reflns_used    4510
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.1
_cell_measurement_theta_min      2.2
_cell_volume                     1569.1(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.850
_diffrn_measured_fraction_theta_max 0.850
_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  0.0325
_diffrn_reflns_av_sigmaI/netI    0.0837
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8692
_diffrn_reflns_theta_full        28.19
_diffrn_reflns_theta_max         28.19
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    1.419
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             744
_refine_diff_density_max         1.963
_refine_diff_density_min         -1.237
_refine_diff_density_rms         0.211
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     428
_refine_ls_number_reflns         6544
_refine_ls_number_restraints     34
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0895
_refine_ls_R_factor_gt           0.0726
_refine_ls_shift/su_max          0.161
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0672P)^2^+25.6931P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1882
_refine_ls_wR_factor_ref         0.1954
_reflns_number_gt                5276
_reflns_number_total             6544
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CE00426J.TXT
_cod_data_source_block           lar
_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      P(-1)
_cod_database_code               7205360