High-performance liquid chromatographic enantioseparation of racemic drugs based on homochiral metal-organic framework.
Kuang, Xuan; Ma, Yu; Su, Hao; Zhang, Jine; Dong, Yu-Bin; Tang, Bo; Analytical chemistry 86 (2014) 1277–1281; doi:10.1021/ac403674p

data_1513353
_publ_section_title
;
 High-performance liquid chromatographic enantioseparation of racemic
 drugs based on homochiral metal-organic framework.
;
_journal_issue                   2
_journal_name_full               'Analytical chemistry'
_journal_page_first              1277
_journal_page_last               1281
_journal_paper_doi               10.1021/ac403674p
_journal_volume                  86
_journal_year                    2014
_chemical_absolute_configuration syn
_chemical_formula_moiety         C12H17BrN2O2Zn,(H2O)
_chemical_formula_sum            'C12 H19 Br N2 O3 Zn'
_chemical_formula_weight         384.57
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           169
_space_group_name_Hall           'P 61'
_space_group_name_H-M_alt        'P 61'
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_symmetry_space_group_name_Hall  'P 61'
_symmetry_space_group_name_H-M   'P 61'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
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_cell_measurement_reflns_used    2569
_cell_measurement_temperature    293(2)
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_cell_volume                     3258.9(2)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
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_diffrn_measured_fraction_theta_full 0.995
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_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_av_sigmaI/netI    0.0677
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_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       16
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_diffrn_reflns_limit_l_min       -18
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_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.55
_diffrn_standards_number         12119
_exptl_absorpt_coefficient_mu    2.973
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_exptl_absorpt_correction_T_min  0.3682
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.176
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       pole
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.565
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.087
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.039(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         4120
_refine_ls_number_restraints     164
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0841
_refine_ls_R_factor_gt           0.0513
_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^)+(0.0603P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1124
_refine_ls_wR_factor_ref         0.1294
_reflns_number_gt                2953
_reflns_number_total             4120
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ac403674p_si_001.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to
/usr/data/users/saulius/automatic-downloads/current/ACS/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        3258.8(2)
_cod_database_code               1513353