Self-Assembly of Fluorinated Sugar Amino Acid Derived α,γ-Cyclic Peptides into Transmembrane Anion Transport.
Burade, Sachin S.; Saha, Tanmoy; Bhuma, Naresh; Kumbhar, Navanath; Kotmale, Amol; Rajamohanan, Pattuparambil R.; Gonnade, Rajesh G.; Talukdar, Pinaki; Dhavale, Dilip D.; Organic letters 19 (2017) 5948–5951; doi:10.1021/acs.orglett.7b02942

data_1547765
_publ_section_title
;
 Self-Assembly of Fluorinated Sugar Amino Acid Derived \a,\g-Cyclic
 Peptides into Transmembrane Anion Transport.
;
_journal_issue                   21
_journal_name_full               'Organic letters'
_journal_page_first              5948
_journal_page_last               5951
_journal_paper_doi               10.1021/acs.orglett.7b02942
_journal_volume                  19
_journal_year                    2017
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C28 H42 F2 N4 O10, 2.5(H2 O)'
_chemical_formula_sum            'C28 H42 F2 N4 O12.5'
_chemical_formula_weight         672.65
_chemical_name_systematic
;
 ?
;
_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-2013
_cell_angle_alpha                90
_cell_angle_beta                 106.053(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.578(2)
_cell_length_b                   13.1698(17)
_cell_length_c                   19.698(3)
_cell_measurement_reflns_used    8412
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      66.90
_cell_measurement_theta_min      3.15
_cell_volume                     3634.3(9)
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Photon 100 Area Detector'
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON 100'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1669
_diffrn_reflns_av_unetI/netI     0.1116
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            26646
_diffrn_reflns_point_group_measured_fraction_full 0.897
_diffrn_reflns_point_group_measured_fraction_max 0.900
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         67.489
_diffrn_reflns_theta_min         3.154
_diffrn_source                   'I\ms hb micro-focus sealed tube'
_diffrn_source_type              'Incoatech I\mS HB'
_exptl_absorpt_coefficient_mu    0.884
_exptl_absorpt_correction_T_max  0.849
_exptl_absorpt_correction_T_min  0.699
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (BRUKER, 2016)'
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.437
_exptl_crystal_size_mid          0.316
_exptl_crystal_size_min          0.192
_refine_diff_density_max         0.675
_refine_diff_density_min         -0.384
_refine_diff_density_rms         0.092
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.1(5)
_refine_ls_extinction_coef       0.0029(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.497
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     956
_refine_ls_number_reflns         11813
_refine_ls_number_restraints     123
_refine_ls_restrained_S_all      1.491
_refine_ls_R_factor_all          0.1728
_refine_ls_R_factor_gt           0.1345
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3783
_refine_ls_wR_factor_ref         0.4271
_reflns_Friedel_coverage         0.750
_reflns_Friedel_fraction_full    0.808
_reflns_Friedel_fraction_max     0.810
_reflns_number_gt                7767
_reflns_number_total             11813
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ol7b02942_si_002.cif
_cod_data_source_block           cu_F_CTP_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_absolute_configuration' value 'SYN' changed to 'syn'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 1547765.cif.
;
_cod_original_cell_volume        3634.4(8)
_cod_original_formula_sum        'C28 H42 F2 N4 O12.50'
_cod_database_code               1547765
_shelx_estimated_absorpt_t_min   0.699
_shelx_estimated_absorpt_t_max   0.849
_shelxl_version_number           2013-3
_shelx_res_checksum              43159
_shelx_hkl_checksum              24264