Synthesis of homochiral zeolitic metal‒organic frameworks with amino acid and tetrazolates for chiral recognition
Li, Min-Yu; Wang, Fei; Gu, Zhi-Gang; Zhang, Jian; RSC Adv. 7 (2017) 4872–; doi:10.1039/C6RA27069G

data_7227457
_publ_section_title
;
 Synthesis of homochiral zeolitic metal--organic frameworks with amino
 acid and tetrazolates for chiral recognition
;
_journal_issue                   9
_journal_name_full               'RSC Adv.'
_journal_page_first              4872
_journal_paper_doi               10.1039/C6RA27069G
_journal_volume                  7
_journal_year                    2017
_chemical_absolute_configuration none
_chemical_formula_moiety         'C18 H30 N26 O6 Zn4, 2(C3 H7 N O)'
_chemical_formula_sum            'C24 H44 N28 O8 Zn4'
_chemical_formula_weight         1114.43
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-12-24 deposited with the CCDC.
2017-01-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.970(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
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_cell_length_c                   10.475(5)
_cell_measurement_reflns_used    4016
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.6610
_cell_measurement_theta_min      2.1690
_cell_volume                     2256.9(19)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  Mercury70
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0687
_diffrn_reflns_av_unetI/netI     0.1268
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_diffrn_reflns_limit_h_min       -13
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_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
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_diffrn_reflns_point_group_measured_fraction_full 0.997
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.514
_diffrn_reflns_theta_min         2.019
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    2.176
_exptl_absorpt_correction_T_max  1.0000
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
RIGAKU/MSC(2004), CrystalClear Version 1.3.6,  
  Rigaku/MSC, 9009 New Trails Drive, The Woodlands, TX77381-5209, USA
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_description       Prism
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_refine_diff_density_rms         0.114
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.21(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         9632
_refine_ls_number_restraints     101
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.1488
_refine_ls_R_factor_gt           0.0733
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0631P)^2^+3.7221P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1399
_refine_ls_wR_factor_ref         0.1810
_reflns_Friedel_coverage         0.948
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.991
_reflns_number_gt                5152
_reflns_number_total             9632
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ra27069g2.cif
_cod_data_source_block           2L
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 
;
_cod_original_cell_volume        2256.8(19)
_cod_database_code               7227457
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              71922