Structurally simple thienodipyrandione-containing reversible fluorescent switching piezo- and acido-chromic materials
Rajeswara Rao M; Chia-Wei Liao; Shih-Sheng Sun; Journal of Materials Chemistry C 1 (2013) 6386–6394; doi:10.1039/C3TC31504E

data_7233519
_publ_section_title
;
 Structurally simple thienodipyrandione-containing reversible fluorescent
 switching piezo- and acido-chromic materials
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              6386
_journal_page_last               6394
_journal_paper_doi               10.1039/C3TC31504E
_journal_volume                  1
_journal_year                    2013
_chemical_formula_moiety         'C40 H26 O5 S2'
_chemical_formula_sum            'C40 H26 O5 S2'
_chemical_formula_weight         650.73
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 94.100(12)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   36.933(5)
_cell_length_b                   13.5190(17)
_cell_length_c                   11.8390(13)
_cell_measurement_reflns_used    1019
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      29.8414
_cell_measurement_theta_min      3.1426
_cell_volume                     5896.1(13)
_computing_cell_refinement
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
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_computing_data_collection
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
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_computing_data_reduction
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
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_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean 10.4875
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.916
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0122551
_diffrn_orient_matrix_UB_12      -0.0024451
_diffrn_orient_matrix_UB_13      0.0488247
_diffrn_orient_matrix_UB_21      -0.0148205
_diffrn_orient_matrix_UB_22      -0.0014324
_diffrn_orient_matrix_UB_23      0.0348746
_diffrn_orient_matrix_UB_31      -0.0001745
_diffrn_orient_matrix_UB_32      -0.0523709
_diffrn_orient_matrix_UB_33      -0.0033021
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1992
_diffrn_reflns_av_unetI/netI     0.2434
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            36817
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         30.05
_diffrn_reflns_theta_min         3.15
_exptl_absorpt_coefficient_mu    0.231
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.85673
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2704
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.243
_refine_diff_density_min         -0.581
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     426
_refine_ls_number_reflns         7925
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.2354
_refine_ls_R_factor_gt           0.0962
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0828P)^2^+1.5257P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1762
_refine_ls_wR_factor_ref         0.2348
_reflns_number_gt                3429
_reflns_number_total             7925
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1000002.cif
_cod_data_source_block           PCOD1000002
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        5896.1(12)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7233519