Luminescent switching and structural transition through multiple external stimuli based on organic molecular polymorphs
Shao, Bo; Jin, Rihua; Li, Aisen; Liu, Yingjie; Li, Bao; Xu, Shuping; Xu, Weiqing; Xu, Bin; Tian, Wenjing; Journal of Materials Chemistry C 7 (2019) 3263–; doi:10.1039/C9TC00051H

data_7237704
_publ_section_title
;
 Luminescent switching and structural transition through multiple external
 stimuli based on organic molecular polymorphs
;
_journal_issue                   11
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              3263
_journal_paper_doi               10.1039/C9TC00051H
_journal_volume                  7
_journal_year                    2019
_chemical_formula_moiety         'C40 H28 N2'
_chemical_formula_sum            'C40 H28 N2'
_chemical_formula_weight         536.64
_chemical_name_systematic        C-1
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2017-06-06
_audit_creation_method
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_audit_update_record
;
2017-10-24 deposited with the CCDC.	2019-02-13 downloaded from the CCDC.
;
_cell_angle_alpha                95.7040(10)
_cell_angle_beta                 102.5990(10)
_cell_angle_gamma                110.0320(10)
_cell_formula_units_Z            2
_cell_length_a                   9.4994(3)
_cell_length_b                   9.8382(3)
_cell_length_c                   16.5464(5)
_cell_measurement_reflns_used    1432
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.574
_cell_measurement_theta_min      2.928
_cell_volume                     1392.04(8)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71076
_diffrn_reflns_av_R_equivalents  0.0835
_diffrn_reflns_av_unetI/netI     0.0753
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            30869
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.243
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_min         2.977
_exptl_absorpt_coefficient_mu    0.074
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_description       block
_exptl_crystal_F_000             564
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.217
_refine_diff_density_min         -0.215
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         6359
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.1437
_refine_ls_R_factor_gt           0.0650
_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^)+(0.0590P)^2^+0.2168P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1265
_refine_ls_wR_factor_ref         0.1589
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3326
_reflns_number_total             6359
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9tc00051h2.cif
_cod_data_source_block           mo_bp3sa_g_0m
_cod_original_cell_volume        1392.04(7)
_cod_database_code               7237704
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C34(H003), C19(H006), C33(H008), C32(H00B), C22(H00C), C25(H00E), C29(H00J),
 C31(H00K), C28(H00L), C11(H00M), C10(H00O), C13(H00P), C23(H00Q), C12(H00R),
 C7(H00S), C16(H00T), C24(H00V), C8(H00W), C17(H00X), C18(H00Y), C5(H00Z),
 C3(H010), C40(H011), C37(H012), C2(H013), C1(H014), C38(H015), C39(H016)
;
_shelx_res_checksum              53163
_shelx_hkl_checksum              66461
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'