Side chain effects on the solid-state emission behaviours and mechano-fluorochromic activities of 10H-phenothiazinylbenzo[d]imidazoles
Jiang, Hao; Liu, Xiao-Jing; Jia, Ran-Rong; Xu, Tian-Hui; Xia, Min; RSC Advances 9 (2019) 30381–; doi:10.1039/C9RA05255K

data_7234177
_publ_section_title
;
 Side chain effects on the solid-state emission behaviours and
 mechano-fluorochromic activities of 10H-phenothiazinylbenzo[d]imidazoles
;
_journal_issue                   52
_journal_name_full               'RSC Advances'
_journal_page_first              30381
_journal_paper_doi               10.1039/C9RA05255K
_journal_volume                  9
_journal_year                    2019
_chemical_formula_moiety         'C34 H32 N4 S'
_chemical_formula_sum            'C34 H32 N4 S'
_chemical_formula_weight         528.69
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-05-29
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-06-03 deposited with the CCDC.    2019-09-08 downloaded from the CCDC.
;
_cell_angle_alpha                100.2350(10)
_cell_angle_beta                 91.8300(10)
_cell_angle_gamma                94.8090(10)
_cell_formula_units_Z            2
_cell_length_a                   7.7139(3)
_cell_length_b                   11.3447(4)
_cell_length_c                   16.7455(7)
_cell_measurement_reflns_used    9944
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      27.12
_cell_measurement_theta_min      2.47
_cell_volume                     1435.39(10)
_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      170.0
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.992
_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  0.0326
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            22569
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.148
_diffrn_reflns_theta_min         2.475
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.142
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6736
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0932 before and 0.0493 after correction.
The Ratio of minimum to maximum transmission is 0.9036.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_description       block
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.35
_refine_diff_density_max         1.061
_refine_diff_density_min         -0.720
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         6306
_refine_ls_number_restraints     70
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.1061
_refine_ls_R_factor_gt           0.0965
_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^)+(0.1269P)^2^+1.9401P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2637
_refine_ls_wR_factor_ref         0.2721
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5374
_reflns_number_total             6306
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ra05255k2.cif
_cod_data_source_block           190529_xm190529_02_0m
_cod_database_code               7234177
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.952
_shelx_estimated_absorpt_t_min   0.935
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Restrained distances
 C20-C21A
 1.53 with sigma of 0.005
 C20-C21
 1.53 with sigma of 0.005
 C21-C22
 1.53 with sigma of 0.005
 C21A-C22A
 1.53 with sigma of 0.005
 C21-C24
 1.53 with sigma of 0.005
 C21A-C24
 1.53 with sigma of 0.005
 C22A-C23
 1.53 with sigma of 0.005
 C22-C23
 1.53 with sigma of 0.005
 N3-C20
 1.53 with sigma of 0.005
 C20-C21 \\sim C20-C21A
 with sigma of 0.02
 C24-C21 \\sim C24-C21A
 with sigma of 0.02
 C21-C22 \\sim C21A-C22A
 with sigma of 0.02
 C20-C22 \\sim C20-C22A
 with sigma of 0.04
 C24-C22 \\sim C24-C22A
 with sigma of 0.04
 C22-C23 \\sim C22A-C23
 with sigma of 0.02
 C21-C23 \\sim C21A-C23
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C20 \\sim C21A \\sim C21 \\sim C22 \\sim C22A \\sim C23: within 1.7A with sigma
of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(H20C)=Sof(H20D)=Sof(H24D)=Sof(H24C)=Sof(H23D)=Sof(H23E)=Sof(H23F)=
 Sof(C22A)=Sof(H22C)=Sof(H22D)=Sof(C21A)=Sof(H21A)=1-FVAR(1)
 Sof(H20A)=Sof(H20B)=Sof(H24A)=Sof(H24B)=Sof(C21)=Sof(H21)=Sof(C22)=Sof(H22A)=
 Sof(H22B)=Sof(H23A)=Sof(H23B)=Sof(H23C)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C21(H21), C21A(H21A)
5.b Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C20(H20C,H20D), C24(H24A,H24B), C24(H24D,H24C), C26(H26A,
 H26B), C25(H25A,H25B), C22(H22A,H22B), C22A(H22C,H22D)
5.c Me refined with riding coordinates:
 C23(H23A,H23B,H23C)
5.d Aromatic/amide H refined with riding coordinates:
 C30(H30), C29(H29), C33(H33), C32(H32), C9(H9), C13(H13), C10(H10), C1(H1),
 C2(H2), C4(H4), C3(H3), C19(H19), C16(H16), C18(H18), C17(H17)
5.e Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C23(H23D,H23E,H23F)
;
_shelx_res_checksum              49182
_olex2_submission_special_instructions 'No special instructions were received'