Solid-state photochromic behavior of pyrazolone 4-phenylthiosemicarbazone
Che, Yuanyuan; Liu, Lang; Tang, Yakun; Qiao, Yuqian; Zhao, Xianmei; Gao, Shasha; Ding, Sheng; Jia, Dianzeng; New Journal of Chemistry 41 (2017) 15229–15235; doi:10.1039/C7NJ03406G

data_7056722
_publ_section_title
;
 Solid-state photochromic behavior of pyrazolone 4-phenylthiosemicarbazone
;
_journal_issue                   24
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              15229
_journal_page_last               15235
_journal_paper_doi               10.1039/C7NJ03406G
_journal_volume                  41
_journal_year                    2017
_chemical_formula_moiety         C24H20FN5OS
_chemical_formula_sum            'C24 H20 F N5 O S'
_chemical_formula_weight         445.52
_chemical_melting_point          447.8(2)
_chemical_name_common            PM3FBP-PTSC
_chemical_name_systematic
'1-phenyl-3-methyl-4-(3-fluorobenzal)-5-hydroxypyrazole 4-phenylthiosemicarbazone '
_chemical_properties_physical    ', Light-sensitive'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-04-17 deposited with the CCDC.
2017-11-02 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 101.754(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.700(2)
_cell_length_b                   14.421(3)
_cell_length_c                   14.701(3)
_cell_measurement_reflns_used    10935
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_cell_volume                     2220.9(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker D2 ADVANCE X-ray diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_av_sigmaI/netI    0.0689
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10935
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    0.181
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.296
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.148
_refine_diff_density_max         0.643
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       0.0037(13)
_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   1.084
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         3840
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.1170
_refine_ls_R_factor_gt           0.0677
_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^)+(0.0934P)^2^+0.4672P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1750
_refine_ls_wR_factor_ref         0.2045
_reflns_number_gt                2171
_reflns_number_total             3840
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7nj03406g2.cif
_cod_data_source_block           pm3f
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '447.6-448.0' was changed to
'447.8(2)' - the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

2018-01-31
Z value and formula fixed from original absurd values
                 miguel
;
_cod_original_cell_volume        2220.9(7)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'C3.84 H3.20 F0.16 N0.80 O0.16 S0.16'
_cod_original_formula_units_Z    25
_cod_original_formula_weight     71.28
_cod_database_code               7056722