Thermally induced reversible solid-state transformation of novel s-indacene 1,3,5,7-tetraone derivatives
Xiaoqin Shen; Yonghao Zheng; Fred Wudl; Journal of Materials Chemistry C 4 (2016) 2427–2431; doi:10.1039/C5TC03953C

data_7234594
_publ_section_title
;
 Thermally induced reversible solid-state transformation of novel
 s-indacene 1,3,5,7-tetraone derivatives
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              2427
_journal_page_last               2431
_journal_paper_doi               10.1039/C5TC03953C
_journal_volume                  4
_journal_year                    2016
_chemical_formula_sum            'C60 H40 N O S'
_chemical_formula_weight         822.99
_chemical_melting_point          450.0(10)
_chemical_name_common            'DTID-Hep2, Form 1'
_chemical_name_systematic
'2,6-di(thiophen-2-yl)-s-indacene-1,5-dione-3,7-diyl diheptanoate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 90.25(2)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   17.656(6)
_cell_length_b                   5.5064(19)
_cell_length_c                   15.448(6)
_cell_measurement_temperature    299(2)
_cell_volume                     1501.9(9)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      299(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.969
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_av_unetI/netI     0.0921
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8750
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.506
_diffrn_reflns_theta_min         2.307
_exptl_absorpt_coefficient_mu    0.086
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    0.910
_exptl_crystal_description       needle
_exptl_crystal_F_000             431
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Dichloromethane, ethanol'
_refine_diff_density_max         0.630
_refine_diff_density_min         -0.596
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.743
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         4438
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.743
_refine_ls_R_factor_all          0.1628
_refine_ls_R_factor_gt           0.0742
_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^)] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0999
_refine_ls_wR_factor_ref         0.1065
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2020
_reflns_number_total             4438
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            J-Mater-Chem-C-2016-4-2427.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value '449 - 451' was changed to
'450.0(10)' -- the average value was taken and precision was
estimated.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        1501.8(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7234594
_shelxl_version_number           2013-3
_shelx_res_checksum              43133
_shelx_hkl_checksum              75131