Control of bulk homochirality and proton conductivity in isostructural chiral metal-organic frameworks.
Song, Bai-Qiao; Chen, Da-Qin; Ji, Zhenguo; Tang, Junhong; Wang, Xin-Long; Zang, Hong-Ying; Su, Zhong-Min; Chemical communications (Cambridge, England) 53 (2017) 1892–1895; doi:10.1039/c6cc07729c

data_7119276
_publ_section_title
;
 Control of bulk homochirality and proton conductivity in isostructural
 chiral metal-organic frameworks.
;
_journal_issue                   11
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1892
_journal_page_last               1895
_journal_paper_doi               10.1039/c6cc07729c
_journal_volume                  53
_journal_year                    2017
_chemical_absolute_configuration 'chiral topology'
_chemical_formula_sum            'C24 H48 Cu4 N10 O6'
_chemical_formula_weight         826.88
_space_group_crystal_system      hexagonal
_space_group_IT_number           182
_space_group_name_Hall           'P 6c 2c'
_space_group_name_H-M_alt        'P 63 2 2'
_symmetry_space_group_name_Hall  'P 6c 2c'
_symmetry_space_group_name_H-M   'P 63 2 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2016-12-22 deposited with the CCDC.
2017-01-03 downloaded from the CCDC.
;
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_cell_angle_gamma                120
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_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      37.019
_cell_measurement_theta_min      4.801
_cell_volume                     4630.1(17)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'Diamond (Brandenburg and Putz, 2008)'
_computing_publication_material  'SHELXL-2016/6 (Sheldrick, 2016)'
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_computing_structure_solution    'SHELXS-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_Laue_measured_fraction_full 0.998
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_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            27090
_diffrn_reflns_point_group_measured_fraction_full 0.998
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_diffrn_reflns_theta_full        25.103
_diffrn_reflns_theta_max         25.103
_diffrn_reflns_theta_min         1.892
_diffrn_source                   'fine-focus sealed tube'
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_exptl_absorpt_correction_T_max  0.7321
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_exptl_crystal_description       block
_exptl_crystal_F_000             1704
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_exptl_crystal_size_mid          0.180
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_refine_diff_density_max         0.467
_refine_diff_density_min         -0.427
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_refine_ls_abs_structure_details
;
 Flack x determined using 650 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.046(18)
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         2774
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0482
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0901P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1264
_refine_ls_wR_factor_ref         0.1416
_reflns_Friedel_coverage         0.677
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                1962
_reflns_number_total             2774
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6cc07729c2.cif
_cod_data_source_block           1M
_cod_depositor_comments
'Adding full bibliography for 7119274--7119277.cif.'
_cod_original_cell_volume        4630(2)
_cod_database_code               7119276
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.665
_shelx_estimated_absorpt_t_max   0.732
_shelx_res_checksum              44987
_shelx_hkl_checksum              12592
_shelx_fab_checksum              23524