Sigma-spacer Regulated Thiophenyl Triazine Conjugates: Synthesis, Crystal, Electronic and Luminescent Properties
Zhu, Zhuangli; Shao, Ersha; Xu, Shan; Sun, Huaming; Zhang, Guofang; Xie, Zunyuan; Zhang, Wei-Qiang; Gao, Ziwei; RSC Adv.  (2016) –; doi:10.1039/C6RA13795D

data_7226194
_publ_section_title
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 Sigma-spacer Regulated Thiophenyl Triazine Conjugates: Synthesis,
 Crystal, Electronic and Luminescent Properties
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_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA13795D
_journal_year                    2016
_chemical_formula_moiety         '2(C12 H9 N3 O S2)'
_chemical_formula_sum            'C24 H18 N6 O2 S4'
_chemical_formula_weight         550.68
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2015-11-03
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2015-11-07 deposited with the CCDC.
2016-08-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.152(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   30.6659(15)
_cell_length_b                   7.7991(4)
_cell_length_c                   21.6105(11)
_cell_measurement_reflns_used    9060
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      26.33
_cell_measurement_theta_min      2.70
_cell_volume                     5128.3(4)
_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      293.15
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_av_unetI/netI     0.0200
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            71086
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.430
_diffrn_reflns_theta_min         2.696
_exptl_absorpt_coefficient_mu    0.405
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6915
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1201 before and 0.0589 after correction.
The Ratio of minimum to maximum transmission is 0.9277.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_description       block
_exptl_crystal_F_000             2272
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.218
_refine_diff_density_min         -0.296
_refine_diff_density_rms         0.034
_refine_ls_extinction_coef       0.0021(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         5237
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0422
_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^)+(0.0495P)^2^+3.2453P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1024
_refine_ls_wR_factor_ref         0.1126
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4115
_reflns_number_total             5237
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ra13795d2.cif
_cod_data_source_block           z
_cod_database_code               7226194
_shelxl_version_number           2013-2
_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
2. Others
 Sof(H00F)=Sof(H01A)=Sof(S0)=Sof(C0)=Sof(H0)=1-FVAR(1)
 Sof(S004)=Sof(C006)=Sof(H006)=Sof(H00Z)=Sof(H010)=FVAR(1)
 Sof(H00A)=Sof(H00B)=Sof(S0AB)=Sof(CA)=Sof(HA)=1-FVAR(2)
 Sof(S0AA)=Sof(C)=Sof(H)=Sof(H00Q)=Sof(H00U)=FVAR(2)
 Sof(H00G)=Sof(H00H)=Sof(SA)=Sof(C1)=Sof(H1)=1-FVAR(3)
 Sof(S)=Sof(C007)=Sof(H007)=Sof(H00S)=Sof(H00T)=FVAR(3)
3.a Aromatic/amide H refined with riding coordinates:
 C(H), C006(H006), C007(H007), C00O(H00O), C00Q(H00Q), C00Q(H00A), C00R(H00R),
 C00S(H00S), C00S(H00G), C00T(H00T), C00T(H00H), C00U(H00U), C00U(H00B),
 C00V(H00V), C00Z(H00Z), C00Z(H00F), C010(H010), C010(H01A), C0(H0), CA(HA),
 C1(H1)
3.b Idealised Me refined as rotating group:
 C00X(H00I,H00J,H00K), C00Y(H00C,H00D,H00E)
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_olex2_submission_special_instructions 'No special instructions were received'