Synthesis, photochromic properties and thermal bleaching kinetics of pyrazolone phenylsemicarbazones containing a thiophene ring
Sun, Hubin; Liu, Lang; Wu, Dongling; Jia, Dianzeng; Guo, Jixi; New Journal of Chemistry 37 (2013) 2351–; doi:10.1039/c3nj00241a

data_7054116
_publ_section_title
;
 Synthesis, photochromic properties and thermal bleaching kinetics of
 pyrazolone phenylsemicarbazones containing a thiophene ring
;
_journal_issue                   8
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2351
_journal_paper_doi               10.1039/c3nj00241a
_journal_volume                  37
_journal_year                    2013
_chemical_formula_sum            'C56 H52 Br2 N10 O8 S2'
_chemical_formula_weight         1217.02
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                113.90(3)
_cell_angle_beta                 106.80(3)
_cell_angle_gamma                99.11(3)
_cell_formula_units_Z            1
_cell_length_a                   11.497(2)
_cell_length_b                   11.542(2)
_cell_length_c                   12.417(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1368.9(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0304
_diffrn_reflns_av_sigmaI/netI    0.0423
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11331
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         3.17
_exptl_absorpt_coefficient_mu    1.622
_exptl_absorpt_correction_T_max  0.7930
_exptl_absorpt_correction_T_min  0.5491
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.431
_refine_diff_density_min         -0.619
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       0.0086(14)
_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   1.080
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         5068
_refine_ls_number_restraints     34
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0705
_refine_ls_R_factor_gt           0.0404
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0631P)^2^+1.1632P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0983
_refine_ls_wR_factor_ref         0.1405
_reflns_number_gt                3535
_reflns_number_total             5068
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3nj00241a.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        1368.9(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7054116