Thermodynamics and kinetics of protonated merocyanine photoacids in water
Berton, Cesare; Busiello, Daniel Maria; Zamuner, Stefano; Solari, Euro; Scopelliti, Rosario; Fadaei-Tirani, Farzaneh; Severin, Kay; Pezzato, Cristian; Chemical Science  (2020) –; doi:10.1039/D0SC03152F

data_1558722
_publ_section_title
;
 Thermodynamics and kinetics of protonated merocyanine photoacids in water
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D0SC03152F
_journal_year                    2020
_chemical_formula_moiety         'C20 H21 N O4 S'
_chemical_formula_sum            'C20 H21 N O4 S'
_chemical_formula_weight         371.44
_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'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2019-10-08
_audit_creation_method
;
Olex2 1.3-alpha
(compiled 2019.10.03 svn.r3662 for OlexSys, GUI svn.r5953)
;
_audit_update_record
;
2020-05-22 deposited with the CCDC.	2020-07-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.2199(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.33916(6)
_cell_length_b                   19.51555(15)
_cell_length_c                   11.56961(9)
_cell_measurement_reflns_used    13067
_cell_measurement_temperature    140.00(10)
_cell_measurement_theta_max      75.8260
_cell_measurement_theta_min      4.4980
_cell_volume                     1840.22(2)
_computing_cell_refinement       'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      140.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2817
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w   -115.00 -72.00   1.00    2.00    --  -40.91-153.00  28.00   43
  2  \w   -115.00 -32.00   1.00    2.00    --  -40.91 -38.00 -60.00   83
  3  \w    -73.00  33.00   1.00    2.00    --  -40.91  19.00 120.00  106
  4  \w     70.00  97.00   1.00    2.00    --   40.91-125.00 -90.00   27
  5  \w    -19.00  71.00   1.00    2.00    --   40.91 -77.00-150.00   90
  6  \w     44.00  83.00   1.00    2.00    --   40.91-125.00  90.00   39
  7  \w     62.00  87.00   1.00    8.00    --  112.00 178.00  90.00   25
  8  \w     55.00 109.00   1.00    8.00    --  112.00-111.00 120.00   54
  9  \w     45.00  74.00   1.00    8.00    --  112.00 -45.00  90.00   29
 10  \w     86.00 174.00   1.00    8.00    --  112.00  30.00 -30.00   88
 11  \w     36.00  69.00   1.00    8.00    --  112.00-111.00  30.00   33
 12  \w     95.00 127.00   1.00    8.00    --  112.00  45.00  30.00   32
 13  \w    131.00 177.00   1.00    8.00    --  112.00  45.00  30.00   46
 14  \w     30.00 107.00   1.00    8.00    --  112.00 -94.00-120.00   77
 15  \w     84.00 111.00   1.00    8.00    --  112.00  30.00 120.00   27
 16  \w     69.00  95.00   1.00    8.00    --  112.00 -94.00 150.00   26
 17  \w     74.00 109.00   1.00    8.00    --  112.00-111.00 -30.00   35
 18  \w     37.00 109.00   1.00    8.00    --  112.00-111.00-150.00   72
 19  \w     55.00 104.00   1.00    8.00    --  112.00 -94.00  30.00   49
 20  \w    112.00 139.00   1.00    8.00    --  112.00 178.00  90.00   27
 21  \w    129.00 155.00   1.00    8.00    --  112.00  30.00 120.00   26
 22  \w    113.00 164.00   1.00    8.00    --  112.00 111.00 -30.00   51
 23  \w    119.00 178.00   1.00    8.00    --  112.00  77.00-120.00   59
 24  \w     84.00 109.00   1.00    8.00    --  112.00-111.00  30.00   25
 25  \w     88.00 140.00   1.00    8.00    --  112.00  45.00  60.00   52
 26  \w    146.00 175.00   1.00    8.00    --  112.00  45.00  60.00   29
 27  \w     60.00 112.00   1.00    8.00    --  112.00 -61.00-120.00   52
 28  \w     63.00 108.00   1.00    8.00    --  112.00-111.00 150.00   45
 29  \w     77.00 108.00   1.00    8.00    --  112.00-111.00-120.00   31
 30  \w     35.00  68.00   1.00    8.00    --  112.00 -94.00-180.00   33
 31  \w     42.00 132.00   1.00    8.00    --  112.00 -45.00-150.00   90
 32  \w    108.00 173.00   1.00    8.00    --  112.00 111.00-180.00   65
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0738869000
_diffrn_orient_matrix_UB_12      0.0518416000
_diffrn_orient_matrix_UB_13      -0.0971480000
_diffrn_orient_matrix_UB_21      0.0393556000
_diffrn_orient_matrix_UB_22      0.0588598000
_diffrn_orient_matrix_UB_23      0.0903161000
_diffrn_orient_matrix_UB_31      0.1694824000
_diffrn_orient_matrix_UB_32      0.0089550000
_diffrn_orient_matrix_UB_33      -0.0310974000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0126
_diffrn_reflns_av_unetI/netI     0.0098
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            17018
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.101
_diffrn_reflns_theta_min         4.519
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.776
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.544
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.61a (Rigaku Oxford Diffraction, 2019)
 Numerical absorption correction based on Gaussian integration over
 a multifaceted crystal model.
 Empirical absorption correction using spherical harmonics
 as implemented in SCALE3 ABSPACK scaling algorithm
;
_exptl_crystal_colour            'clear intense orange'
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_description       prism
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.602
_exptl_crystal_size_mid          0.153
_exptl_crystal_size_min          0.098
_refine_diff_density_max         0.382
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       0.00161(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         3828
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_gt           0.0298
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0378P)^2^+0.8482P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0763
_refine_ls_wR_factor_ref         0.0769
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3742
_reflns_number_total             3828
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0sc03152f2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Gaussian' was
changed to 'gaussian' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        1840.21(2)
_cod_database_code               1558722
_shelx_shelxl_version_number     2018/3
_audit_contact_author            'Farzaneh Fadaei Tirani'
_chemical_oxdiff_formula         'C20 H21 N1 O4 S1'
_shelx_estimated_absorpt_t_max   0.845
_shelx_estimated_absorpt_t_min   0.414
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_olex2_refinement_description
;
;
_shelx_res_checksum              39485
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 2.396
_oxdiff_exptl_absorpt_empirical_full_min 0.832