The thermo-responsive behavior in molecular crystals of naphthalene diimides and their 3D printed thermochromic composites
Dharmarwardana, Madushani; Arimilli, Bhargav S.; Luzuriaga, Michael A.; Kwon, Sunah; Lee, Hamilton; Appuhamillage, Gayan A.; McCandless, Gregory T.; Smaldone, Ronald A.; Gassensmith, Jeremiah J.; CrystEngComm 20 (2018) 6054–; doi:10.1039/C8CE00798E

data_7231295
_publ_section_title
;
 The thermo-responsive behavior in molecular crystals of naphthalene
 diimides and their 3D printed thermochromic composites
;
_journal_issue                   39
_journal_name_full               CrystEngComm
_journal_page_first              6054
_journal_paper_doi               10.1039/C8CE00798E
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         'C42 H46 N2 O6'
_chemical_formula_sum            'C42 H46 N2 O6'
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_space_group_name_Hall           '-P 1'
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_atom_sites_solution_hydrogens   geom
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_audit_update_record
;
2018-07-20 deposited with the CCDC.
2018-08-03 downloaded from the CCDC.
;
_cell_angle_alpha                98.313(13)
_cell_angle_beta                 93.051(8)
_cell_angle_gamma                93.777(6)
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_cell_length_c                   24.683(8)
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_cell_measurement_temperature    298(2)
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_cell_measurement_theta_min      2.51
_cell_volume                     875.6(5)
_computing_cell_refinement       'Bruker SAINT'
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_diffrn_ambient_temperature      298(2)
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_diffrn_measurement_device_type  'Bruker Kappa D8 Quest CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'HELIOS optics'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0889
_diffrn_reflns_av_unetI/netI     0.0739
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_diffrn_reflns_Laue_measured_fraction_max 1.000
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_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
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_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_max         27.546
_diffrn_reflns_theta_min         2.507
_diffrn_source                   'I\mS microfocus tube'
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_exptl_absorpt_process_details
;
SADABS (Krause, Herbst-Irmer, Sheldrick, & Stalke;  J. Appl. Cryst. 2015, 48,
3-10)
;
_exptl_crystal_colour            orange
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_exptl_crystal_F_000             360
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_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.040
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_refine_diff_density_min         -0.172
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_refine_ls_extinction_coef       0.017(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   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         4061
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.1438
_refine_ls_R_factor_gt           0.0608
_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^)+(0.0521P)^2^+0.2619P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1136
_refine_ls_wR_factor_ref         0.1430
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2116
_reflns_number_total             4061
_reflns_threshold_expression     'I > 2\s(I)'
_publcif_datablock.id            {e16e32ff-9ff0-40c2-86f9-5668c09d1806}
_cod_data_source_file            c8ce00798e8.cif
_cod_data_source_block           scd1708_OctNDI_T298K_orange
_cod_depositor_comments
'Adding full bibliography for 7231291--7231300.cif.'
_cod_original_cell_volume        875.6(6)
_cod_database_code               7231295
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.978
_shelx_estimated_absorpt_t_max   0.997
_shelx_res_checksum              26110