Thermosalient effect of two polymorphs of a diketopyrrolopyrrole dye with different crystal systems and molecular arrangements
So, Hee-Soo; Minami, Takaya; Jindo, Takumi; Matsumoto, Shinya; CrystEngComm 20 (2018) 5317–; doi:10.1039/C8CE00940F

data_7231174
_publ_section_title
;
 Thermosalient effect of two polymorphs of a diketopyrrolopyrrole dye with
 different crystal systems and molecular arrangements
;
_journal_issue                   36
_journal_name_full               CrystEngComm
_journal_page_first              5317
_journal_paper_doi               10.1039/C8CE00940F
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         'C24 H22 Cl2 N2 O2'
_chemical_formula_sum            'C24 H22 Cl2 N2 O2'
_chemical_formula_weight         441.36
_chemical_melting_point          506
_chemical_name_systematic
3,6-bis(4-chlorophenyl)-2,5-dipropyl-2,5-dihydropyrrolo[3,4-c]pyrrole-1,4-dione
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2018-03-07 deposited with the CCDC.
2018-07-13 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 96.4687(13)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   11.31549(16)
_cell_length_b                   9.66903(15)
_cell_length_c                   9.86401(15)
_cell_measurement_reflns_used    3815
_cell_measurement_temperature    296
_cell_measurement_theta_max      73.77
_cell_measurement_theta_min      4.51
_cell_volume                     1072.35(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_molecular_graphics    'CrystalStructure 4.2'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2017)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 5.811
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5661
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        66.480
_diffrn_reflns_theta_max         66.480
_diffrn_reflns_theta_min         3.932
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.911
_exptl_absorpt_correction_T_max  0.564
_exptl_absorpt_correction_T_min  0.174
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             460.00
_exptl_crystal_recrystallization_method 'liquid-liquid diffusion method'
_exptl_crystal_size_max          0.649
_exptl_crystal_size_mid          0.358
_exptl_crystal_size_min          0.197
_refine_diff_density_max         0.27
_refine_diff_density_min         -0.42
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     136
_refine_ls_number_reflns         1868
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0497
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0937P)^2^+0.1234P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1383
_refine_ls_wR_factor_ref         0.1424
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1672
_reflns_number_total             1868
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c8ce00940f2.cif
_cod_data_source_block           xcalibur
_cod_depositor_comments
'Adding full bibliography for 7231174--7231175.cif.'
_cod_database_code               7231174
_shelx_res_checksum              89355