Synthesis of an Enantipure Tetrazole-Based Homochiral Cu<sup>I,II</sup>-MOF for Enantioselective Separation.
Liu, Juan; Wang, Fei; Ding, Qing-Rong; Zhang, Jian; Inorganic chemistry 55 (2016) 12520–12522; doi:10.1021/acs.inorgchem.6b02514

data_4349337
_publ_section_title
;
 Synthesis of an Enantipure Tetrazole-Based Homochiral
 Cu<sup>I,II</sup>-MOF for Enantioselective Separation.
;
_journal_issue                   24
_journal_name_full               'Inorganic chemistry'
_journal_page_first              12520
_journal_page_last               12522
_journal_paper_doi               10.1021/acs.inorgchem.6b02514
_journal_volume                  55
_journal_year                    2016
_chemical_absolute_configuration none
_chemical_formula_moiety         'C10 H12 Cu3 N13 O5'
_chemical_formula_sum            'C10 H12 Cu3 N13 O5'
_chemical_formula_weight         584.95
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.3425(7)
_cell_length_b                   11.9337(15)
_cell_length_c                   21.6641(18)
_cell_measurement_reflns_used    2271
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      65.9530
_cell_measurement_theta_min      4.0430
_cell_volume                     2156.8(4)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.3503
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            5371
_diffrn_reflns_point_group_measured_fraction_full 0.840
_diffrn_reflns_point_group_measured_fraction_max 0.840
_diffrn_reflns_theta_full        66.954
_diffrn_reflns_theta_max         66.954
_diffrn_reflns_theta_min         4.081
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    3.911
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6886
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.801
_exptl_crystal_description       block
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.879
_refine_diff_density_min         -0.687
_refine_diff_density_rms         0.116
_refine_ls_abs_structure_details
;
 Flack x determined using 782 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.01(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         3227
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0698
_refine_ls_R_factor_gt           0.0608
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1262P)^2^+0.6428P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1753
_refine_ls_wR_factor_ref         0.1868
_reflns_Friedel_coverage         0.497
_reflns_Friedel_fraction_full    0.657
_reflns_Friedel_fraction_max     0.656
_reflns_number_gt                2678
_reflns_number_total             3227
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b02514_si_002.cif
_cod_data_source_block           a
_cod_database_code               4349337
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.508
_shelx_estimated_absorpt_t_max   0.651
_shelx_res_checksum              89995
_shelx_hkl_checksum              45879