Folded short azapeptide for conformation switching based fluorescent sensing
Yuan, Yuan; Yan, Xiao-Sheng; Li, Xiao-Rui; Cao, Jin-Lian; Li, Zhao; Jiang, Yun-Bao; Chemical Communications  (2017) –; doi:10.1039/C7CC06915D

data_7120863
_publ_section_title
;
 Folded short azapeptide for conformation switching based fluorescent
 sensing
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C7CC06915D
_journal_year                    2017
_chemical_formula_moiety         'C33 H33 N5 O2 S, C2 H3 N'
_chemical_formula_sum            'C35 H36 N6 O2 S'
_chemical_formula_weight         604.76
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2017-11-03 deposited with the CCDC.
2017-11-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.902(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.700(2)
_cell_length_b                   8.4865(12)
_cell_length_c                   26.024(4)
_cell_measurement_reflns_used    13476
_cell_measurement_temperature    118.6(5)
_cell_measurement_theta_max      65.8440
_cell_measurement_theta_min      3.6260
_cell_volume                     3207.4(8)
_computing_cell_refinement       'ShelXT (Sheldrick, 2015)'
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      118.6(5)
_diffrn_measured_fraction_theta_full 0.845
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'SuperNova (Cu) X-ray Source'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1085
_diffrn_reflns_av_unetI/netI     0.0544
_diffrn_reflns_Laue_measured_fraction_full 0.845
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            18669
_diffrn_reflns_point_group_measured_fraction_full 0.845
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         61.169
_diffrn_reflns_theta_min         3.720
_exptl_absorpt_coefficient_mu    1.220
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.704
_refine_diff_density_min         -0.527
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         4909
_refine_ls_number_restraints     76
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.1668
_refine_ls_R_factor_gt           0.1428
_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^)+(0.1420P)^2^+11.3969P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3548
_refine_ls_wR_factor_ref         0.3757
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3560
_reflns_number_total             4909
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cc06915d2.cif
_cod_data_source_block           compound
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        3207.3(8)
_cod_database_code               7120863
_shelx_estimated_absorpt_t_min   0.696
_shelx_estimated_absorpt_t_max   0.829
_shelxl_version_number           2013-2
_shelx_res_checksum              9518