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_7053910
_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
'C39 H31 Cu N3 O6), (C1.50 H3.50 N0.50 O0.50), 0.5(H2 O) '
_chemical_formula_sum            'C40.5 H35.5 Cu N3.5 O7'
_chemical_formula_weight         746.76
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           20
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c 2'
_symmetry_space_group_name_H-M   'C 2 2 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            8
_cell_length_a                   22.934(4)
_cell_length_b                   30.885(5)
_cell_length_c                   10.5055(18)
_cell_measurement_reflns_used    11291
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     7441(2)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'RAPID-F IP'
_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  0.0435
_diffrn_reflns_av_sigmaI/netI    0.0530
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            30654
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.18
_exptl_absorpt_coefficient_mu    0.641
_exptl_absorpt_correction_T_max  0.9686
_exptl_absorpt_correction_T_min  0.8825
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMBAS; Rigaku, 2005'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3104
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.012
_refine_diff_density_min         -0.484
_refine_diff_density_rms         0.086
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.028(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     503
_refine_ls_number_reflns         8488
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0535
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0838P)^2^+6.1466P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1495
_refine_ls_wR_factor_ref         0.1539
_reflns_number_gt                7765
_reflns_number_total             8488
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c3nj01058a.txt
_cod_data_source_block           (R)-MOF-4b
_cod_original_formula_sum        'C40.50 H35.50 Cu N3.50 O7'
_cod_database_code               7053910