H-Bonding and C–H⋯π assisted mechanofluorochromism of triphenylamine-containing vinylheterocycles bearing cyano and methyl groups
Peng, Jiang; Zhao, Jinyu; Zheng, Longde; Ye, Kaiqi; Sun, Jingbo; Lu, Ran; New Journal of Chemistry 42 (2018) 18269–; doi:10.1039/C8NJ03510E

data_7057788
_publ_section_title
;
 H-Bonding and C--H&#x22EF;\p assisted mechanofluorochromism of
 triphenylamine-containing vinylheterocycles bearing cyano and methyl
 groups
;
_journal_issue                   22
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              18269
_journal_paper_doi               10.1039/C8NJ03510E
_journal_volume                  42
_journal_year                    2018
_chemical_formula_moiety         'C30 H24 N4, C2 H6 O1'
_chemical_formula_sum            'C32 H30 N4 O'
_chemical_formula_weight         486.60
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2018-05-03
_audit_creation_method
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_audit_update_record
;
2018-06-25 deposited with the CCDC.
2018-10-08 downloaded from the CCDC.
;
_cell_angle_alpha                69.849(2)
_cell_angle_beta                 89.757(2)
_cell_angle_gamma                87.177(2)
_cell_formula_units_Z            2
_cell_length_a                   7.8915(3)
_cell_length_b                   12.9891(6)
_cell_length_c                   13.8662(6)
_cell_measurement_reflns_used    9984
_cell_measurement_temperature    258(2)
_cell_measurement_theta_max      27.58
_cell_measurement_theta_min      3.00
_cell_volume                     1332.59(10)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      258.02
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            44708
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.569
_diffrn_reflns_theta_min         2.998
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_description       block
_exptl_crystal_F_000             516
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.193
_refine_diff_density_min         -0.180
_refine_diff_density_rms         0.036
_refine_ls_extinction_coef       0.0104(19)
_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   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         6141
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0799
_refine_ls_R_factor_gt           0.0465
_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^)+(0.0505P)^2^+0.2776P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1081
_refine_ls_wR_factor_ref         0.1253
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4163
_reflns_number_total             6141
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj03510e2.cif
_cod_data_source_block           BICTM
_cod_depositor_comments
'Adding full bibliography for 7057786--7057788.cif.'
_cod_database_code               7057788
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All N(H) groups, All O(H) groups
2. Restrained distances
 O2-C51
 1.43 with sigma of 0.01
 O3-C53
 1.43 with sigma of 0.01
3. Others
 Sof(O3)=Sof(H3A)=Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(C52)=Sof(H52A)=Sof(H52B)=
 Sof(H52C)=1-FVAR(1)
 Sof(O2)=Sof(H2)=Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(C50)=Sof(H50A)=Sof(H50B)=
 Sof(H50C)=FVAR(1)
4.a Everything fixed:
 H1, H2, H3A
4.b Secondary CH2 refined with riding coordinates:
 C51(H51A,H51B), C53(H53A,H53B)
4.c Me refined with riding coordinates:
 C50(H50A,H50B,H50C), C52(H52A,H52B,H52C)
4.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C7(H7), C8(H8), C10(H10), C14(H14), C15(H15), C18(H18),
 C19(H19), C21(H21), C22(H22), C24(H24), C25(H25), C27(H27), C28(H28), C29(H29),
  C30(H30)
4.e Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C16(H16A,H16B,H16C)
;
_shelx_res_checksum              2723
_olex2_submission_special_instructions 'No special instructions were received'