The modulation effect of electron-rich solvents on the supramolecular networks and photochromic properties of naphthalene diimide molecules
Zhu, Huihui; Hao, Pengfei; Shen, Qiu; Shen, Junju; Li, Gaopeng; Zhao, Guozheng; Xing, Haoyu; Fu, Yunlong; CrystEngComm 23 (2021) 3356–3363; doi:10.1039/D0CE01733G

data_7242555
_publ_section_title
;
 The modulation effect of electron-rich solvents on the supramolecular
 networks and photochromic properties of naphthalene diimide molecules
;
_journal_issue                   18
_journal_name_full               CrystEngComm
_journal_page_first              3356
_journal_page_last               3363
_journal_paper_doi               10.1039/D0CE01733G
_journal_volume                  23
_journal_year                    2021
_chemical_formula_sum            'C34 H30 N6 O6'
_chemical_formula_weight         618.64
_chemical_properties_physical    Light-sensitive,Photo-sensitive
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-10-04 deposited with the CCDC.	2021-03-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.885(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.3112(14)
_cell_length_b                   23.855(7)
_cell_length_c                   11.619(3)
_cell_measurement_reflns_used    3430
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      23.67
_cell_measurement_theta_min      2.47
_cell_volume                     1450.3(7)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0852
_diffrn_reflns_av_unetI/netI     0.0910
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            21338
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.260
_diffrn_reflns_theta_min         3.119
_exptl_absorpt_coefficient_mu    0.100
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_description       rodlike
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.352
_exptl_crystal_size_mid          0.046
_exptl_crystal_size_min          0.021
_refine_diff_density_max         0.178
_refine_diff_density_min         -0.217
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         3562
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.1801
_refine_ls_R_factor_gt           0.0691
_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^)+(0.0483P)^2^+0.5345P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1169
_refine_ls_wR_factor_ref         0.1478
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1633
_reflns_number_total             3562
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce01733g2.cif
_cod_data_source_block           aa_CCDC3
_cod_depositor_comments
'Adding full bibliography for 7242552--7242555.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7242555
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.966
_shelx_estimated_absorpt_t_max   0.998
_shelx_res_checksum              91887