Homochiral coordination polymers with nanotubular channels for enantioselective sorption of chiral guest molecules
Tanaka, Koichi; Kikumoto, Yuki; Hota, Naoki; Takahashi, Hiroki; New Journal of Chemistry 38 (2014) 880–; doi:10.1039/c3nj01058a

data_7053909
_publ_section_title
;
 Homochiral coordination polymers with nanotubular channels for
 enantioselective sorption of chiral guest molecules
;
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              880
_journal_paper_doi               10.1039/c3nj01058a
_journal_volume                  38
_journal_year                    2014
_chemical_formula_moiety
'(C22 H12 Cu O6), 2(C5 N1 H5), H2 O, 2(C3 H7 N O), H2 O '
_chemical_formula_sum            'C38 H40 Cu N4 O10'
_chemical_formula_weight         776.28
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           154
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 32 2"'
_symmetry_space_group_name_H-M   'P 32 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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   8.89960(10)
_cell_length_b                   8.89960(10)
_cell_length_c                   39.5773(11)
_cell_measurement_reflns_used    17087
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     2714.67(9)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0561
_diffrn_reflns_av_sigmaI/netI    0.0431
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            26777
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    0.668
_exptl_absorpt_correction_T_max  0.8780
_exptl_absorpt_correction_T_min  0.8780
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMBAS; Rigaku, 2005'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1215
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.884
_refine_diff_density_min         -0.551
_refine_diff_density_rms         0.109
_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   1.124
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         4148
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0524
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0738P)^2^+2.0276P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1377
_refine_ls_wR_factor_ref         0.1453
_reflns_number_gt                3949
_reflns_number_total             4148
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c3nj01058a.txt
_cod_data_source_block           (R)-MOF-4a
_cod_original_cell_volume        2714.68(11)
_cod_original_sg_symbol_Hall     'P 32 2" '
_cod_database_code               7053909