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_7226193
_publ_section_title
;
 Sigma-spacer Regulated Thiophenyl Triazine Conjugates: Synthesis,
 Crystal, Electronic and Luminescent Properties
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA13795D
_journal_year                    2016
_chemical_formula_moiety         'C23 H16 N4 S2'
_chemical_formula_sum            'C23 H16 N4 S2'
_chemical_formula_weight         412.52
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2015-10-07
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2015-10-12 deposited with the CCDC.
2016-08-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.800(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.0590(6)
_cell_length_b                   9.0657(5)
_cell_length_c                   20.5704(11)
_cell_measurement_reflns_used    9682
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      2.47
_cell_volume                     2002.81(19)
_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      100.01
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD Area Detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_unetI/netI     0.0125
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            54220
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.559
_diffrn_reflns_theta_min         2.358
_exptl_absorpt_coefficient_mu    0.283
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_description       block
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.336
_refine_diff_density_min         -0.287
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         4622
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0311
_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^)+(0.0475P)^2^+0.6746P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0860
_refine_ls_wR_factor_ref         0.0892
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4174
_reflns_number_total             4622
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ra13795d2.cif
_cod_data_source_block           w
_cod_database_code               7226193
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained planarity
 S0AA, S0AB, C00F, C00R, C00S, C1, C1A
 with sigma of 0.1
3. Rigid bond restraints
 S0AA, S0AB, C00F, C1, C1A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Others
 Sof(S0)=Sof(C0)=Sof(H0)=Sof(H00A)=Sof(H00D)=1-FVAR(1)
 Sof(S002)=Sof(H00Q)=Sof(H00T)=Sof(C003)=Sof(H003)=FVAR(1)
 Sof(S0AB)=Sof(H00B)=Sof(H00C)=Sof(C1A)=Sof(H1A)=1-FVAR(2)
 Sof(S0AA)=Sof(H00R)=Sof(H00S)=Sof(C1)=Sof(H1)=FVAR(2)
5.a Aromatic/amide H refined with riding coordinates:
 C0(H0), C00E(H00E), C00H(H00H), C00I(H00I), C00J(H00J), C00K(H00K),
 C00L(H00L), C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q),
 C00Q(H00A), C00R(H00R), C00R(H00B), C00S(H00S), C00S(H00C), C00T(H00T),
 C00T(H00D), C1(H1), C1A(H1A), C003(H003)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'