Unique Reversible Crystal-to-Crystal Phase Transition—Structural and Functional Properties of Fused Ladder Thienoarenes
Abe, Yuichiro; Savikhin, Victoria; Yin, Jun; Grimsdale, Andrew C.; Soci, Cesare; Toney, Michael F.; Lam, Yeng Ming; Chemistry of Materials 29 (2017) 7686–; doi:10.1021/acs.chemmater.7b01226

data_4002843
_publ_section_title
;
 Unique Reversible Crystal-to-Crystal Phase Transition---Structural and
 Functional Properties of Fused Ladder Thienoarenes
;
_journal_issue                   18
_journal_name_full               'Chemistry of Materials'
_journal_page_first              7686
_journal_paper_doi               10.1021/acs.chemmater.7b01226
_journal_volume                  29
_journal_year                    2017
_chemical_formula_moiety         'C144 H157.50 N6 S9'
_chemical_formula_sum            'C144 H157.5 N6 S9'
_chemical_formula_weight         2260.79
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 100.061(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.7318(10)
_cell_length_b                   27.7793(13)
_cell_length_c                   38.1560(17)
_cell_measurement_reflns_used    3499
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      64.620
_cell_measurement_theta_min      2.352
_cell_volume                     24767.6(19)
_computing_cell_refinement
'SHELXTL, Acta Cryst., Sect. A 2008, 64, 112-122.'
_computing_data_collection       'APEX3 v2016.6.0'
_computing_data_reduction        'Saint, APEX v2014.11.0.'
_computing_molecular_graphics    Ortep3
_computing_publication_material  'APEX3 v2016.6.0'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution
'SHELXT, Acta Cryst., Sect. A 2015, A71, 3-8.'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.890
_diffrn_measured_fraction_theta_max 0.890
_diffrn_measurement_device_type  'Bruker AXS D8 Venture '
_diffrn_measurement_method       'profile data from \q/2\q scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0624
_diffrn_reflns_av_unetI/netI     0.0631
_diffrn_reflns_Laue_measured_fraction_full 0.890
_diffrn_reflns_Laue_measured_fraction_max 0.890
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            58808
_diffrn_reflns_point_group_measured_fraction_full 0.890
_diffrn_reflns_point_group_measured_fraction_max 0.890
_diffrn_reflns_theta_full        64.620
_diffrn_reflns_theta_max         64.620
_diffrn_reflns_theta_min         2.352
_exptl_absorpt_coefficient_mu    1.900
_exptl_absorpt_correction_T_max  0.753
_exptl_absorpt_correction_T_min  0.401
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            BLACK
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             9660
_exptl_crystal_size_max          0.589
_exptl_crystal_size_mid          0.375
_exptl_crystal_size_min          0.158
_platon_squeeze_details
; 
 PLATON: Total Potential Solvent Accessible Void Vol. 246.1 Ang^3^ 
 (1.0%) for the total volume 24767.6 Ang^3^   First we tried to model 
 the highly disordered solvent region. No disorder could be resolved.
 Since the solvent region could not be modelled satisfactorily, we 
 resorted to SQUEEZE. The model was completed with squeezed data.
;
_refine_diff_density_max         1.861
_refine_diff_density_min         -1.124
_refine_diff_density_rms         0.169
_refine_ls_extinction_coef       0.00008(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   2.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1601
_refine_ls_number_reflns         18590
_refine_ls_number_restraints     1848
_refine_ls_restrained_S_all      2.068
_refine_ls_R_factor_all          0.1858
_refine_ls_R_factor_gt           0.1678
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4527
_refine_ls_wR_factor_ref         0.4741
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14448
_reflns_number_total             18590
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm7b01226_si_001.cif
_cod_data_source_block           g138
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/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 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 4002843.cif.
;
_cod_original_formula_sum        'C144 H157.50 N6 S9'
_cod_database_code               4002843
_shelx_estimated_absorpt_t_min   0.401
_shelx_estimated_absorpt_t_max   0.753
_shelx_res_checksum              47061
_shelx_hkl_checksum              49878