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_7231291
_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         'C40 H42 N2 O6'
_chemical_formula_sum            'C40 H42 N2 O6'
_chemical_formula_weight         646.75
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_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
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_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-07-20 deposited with the CCDC.
2018-08-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.584(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
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_cell_length_b                   46.493(15)
_cell_length_c                   8.218(2)
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_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.31
_cell_measurement_theta_min      2.52
_cell_volume                     1618.9(9)
_computing_cell_refinement       'Bruker SAINT'
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_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
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_diffrn_ambient_temperature      200(2)
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;
Bruker Kappa D8 Quest CMOS diffractometer (with an Oxford Cryosystems cryostream
cooler)
;
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'HELIOS optics'
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_diffrn_reflns_av_R_equivalents  0.0537
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       5
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_diffrn_reflns_limit_l_min       -10
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_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
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_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_min         2.522
_diffrn_source                   'I\mS microfocus tube'
_exptl_absorpt_coefficient_mu    0.089
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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_description       fragment
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.338
_refine_diff_density_min         -0.188
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_refine_ls_extinction_coef       0.0076(13)
_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   1.054
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_refine_ls_number_reflns         3732
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0474
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0435P)^2^+0.7091P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0997
_refine_ls_wR_factor_ref         0.1087
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2856
_reflns_number_total             3732
_reflns_threshold_expression     'I > 2\s(I)'
_publcif_datablock.id            {4c5d2717-74fb-4df3-8d6e-447faec5cf70}
_cod_data_source_file            c8ce00798e8.cif
_cod_data_source_block           scd1657_HeptNDI_T200K
_cod_depositor_comments
'Adding full bibliography for 7231291--7231300.cif.'
_cod_original_cell_volume        1619.0(9)
_cod_database_code               7231291
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.979
_shelx_estimated_absorpt_t_max   0.995
_shelx_res_checksum              63220