Formation of disulphide linkages restricts intramolecular motions of fluorophore: Detection of molecular oxygen in food package
Rahaman, Sk. Atiur; Mondal, Dipon Kumar; Bandyopadhyay, Subhajit; Chemical Communications  (2019) –; doi:10.1039/C8CC10035G

data_7123000
_publ_section_title
;
 Formation of disulphide linkages restricts intramolecular motions of
 fluorophore: Detection of molecular oxygen in food package
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C8CC10035G
_journal_year                    2019
_chemical_formula_moiety         'C38 H36 O4 S4'
_chemical_formula_sum            'C38 H36 O4 S4'
_chemical_formula_weight         684.91
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2018-10-23
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-11-19 deposited with the CCDC.    2019-02-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.040(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.2605(7)
_cell_length_b                   28.0222(14)
_cell_length_c                   11.3063(5)
_cell_measurement_reflns_used    5289
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      25.2280
_cell_measurement_theta_min      1.9520
_cell_volume                     3489.2(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9580
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_details
;
  1 omega  -11.00  103.00   1.0000  117.5000
omega____ theta____ kappa____ phi______ frames
    -       26.7184   57.0000 -180.0000 114

  2 omega  -11.00  103.00   1.0000  117.5000
omega____ theta____ kappa____ phi______ frames
    -       26.7184   57.0000    0.0000 114

  3 omega   35.00   82.00   1.0000  117.5000
omega____ theta____ kappa____ phi______ frames
    -       26.7184  178.0000   30.0000 47
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0134489000
_diffrn_orient_matrix_UB_12      -0.0066080000
_diffrn_orient_matrix_UB_13      -0.0619480000
_diffrn_orient_matrix_UB_21      -0.0371538000
_diffrn_orient_matrix_UB_22      0.0204934000
_diffrn_orient_matrix_UB_23      -0.0137789000
_diffrn_orient_matrix_UB_31      0.0508172000
_diffrn_orient_matrix_UB_32      0.0133027000
_diffrn_orient_matrix_UB_33      -0.0095471000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_av_unetI/netI     0.0479
_diffrn_reflns_Laue_measured_fraction_full 0.954
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12229
_diffrn_reflns_point_group_measured_fraction_full 0.954
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         1.980
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.312
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71133
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.326
_exptl_crystal_size_min          0.256
_refine_diff_density_max         2.695
_refine_diff_density_min         -1.013
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         5886
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.1206
_refine_ls_R_factor_gt           0.1077
_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^)+(0.1629P)^2^+14.4689P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2961
_refine_ls_wR_factor_ref         0.3094
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4863
_reflns_number_total             5886
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc10035g2.cif
_cod_data_source_block           88s1_1
_cod_database_code               7123000
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         'C H O S'
_shelx_estimated_absorpt_t_max   0.925
_shelx_estimated_absorpt_t_min   0.896
_reflns_odcompleteness_completeness 88.52
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.63
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C011(H01A,H01B), C012(H01C,H01D), C014(H01E,H01F), C019(H01M,H01N)
2.b Aromatic/amide H refined with riding coordinates:
 C00A(H00A), C00C(H00C), C00D(H00D), C00E(H00E), C00I(H00I), C00J(H00J),
 C00K(H00K), C00N(H00N), C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S),
 C00T(H00T), C00U(H00U), C00W(H00W), C010(H010)
2.c Idealised Me refined as rotating group:
 C00Y(H00B,H00F,H00G), C016(H01G,H01H,H01I), C017(H01J,H01K,H01L), C01A(H01O,
 H01P,H01Q)
;
_shelx_res_checksum              89747
_olex2_submission_special_instructions 'No special instructions were received'