Self-assembly of T-shape 2H-benzo[d][1,2,3]-triazoles. Optical wadeguide and photophysical properties
Prieto, Pilar; Torres, Iván; Carrillo, Jose Ramon; Diaz, Angel; Martín, Raúl; Gómez, Maria Victoria; Stegemann, Linda; Strassert, Cristian; Orduna, Jesus; Buendía, Julia; Greciano, Elisa E.; Valera, Jorge Santos; Matesanz, Emilio; Sanchez, Luis; RSC Adv.  (2016) –; doi:10.1039/C6RA02473D

data_7224784
_publ_section_title
;
 Self-assembly of T-shape 2H-benzo[d][1,2,3]-triazoles. Optical wadeguide
 and photophysical properties
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA02473D
_journal_year                    2016
_chemical_formula_moiety         'C34 H29 N3 O6'
_chemical_formula_sum            'C34 H29 N3 O6'
_chemical_formula_weight         575.60
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2016-03-10
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2016-03-10 deposited with the CCDC.
2016-04-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.3185(16)
_cell_length_b                   23.454(4)
_cell_length_c                   8.7139(11)
_cell_measurement_reflns_used    800
_cell_measurement_temperature    296
_cell_measurement_theta_max      22.7110
_cell_measurement_theta_min      2.9890
_cell_volume                     2926.4(7)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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    'ShelXD (Sheldrick, 2008)'
_diffrn_ambient_temperature      296
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3317
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
  1 omega  -21.00   87.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       10.7129   77.0000   90.0000 108

  2 omega  -56.00  -17.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       10.7129  -77.0000 -180.0000 39
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0286850000
_diffrn_orient_matrix_UB_12      0.0245591000
_diffrn_orient_matrix_UB_13      0.0057068000
_diffrn_orient_matrix_UB_21      0.0403959000
_diffrn_orient_matrix_UB_22      -0.0174214000
_diffrn_orient_matrix_UB_23      -0.0049688000
_diffrn_orient_matrix_UB_31      -0.0004416000
_diffrn_orient_matrix_UB_32      0.0028018000
_diffrn_orient_matrix_UB_33      -0.0810342000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0879
_diffrn_reflns_av_unetI/netI     0.1024
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            9639
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.004
_diffrn_reflns_theta_min         2.845
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57400
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear intense yellow'
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_description       prism
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.876
_refine_diff_density_min         -0.231
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2580
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.1679
_refine_ls_R_factor_gt           0.0711
_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^)+(0.0757P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1593
_refine_ls_wR_factor_ref         0.2113
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1172
_reflns_number_total             2580
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ra02473d2.cif
_cod_data_source_block           2cm14
_cod_original_cell_volume        2926.3(7)
_cod_database_code               7224784
_shelxl_version_number           2014-3
_chemical_oxdiff_formula         'C34 H29 N3 O6'
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C008(H008), C010(H010), C017(H017), C018(H018), C019(H019), C022(H022)
2.b Idealised Me refined as rotating group:
 C014(H01a,H01b,H01c), C015(H01d,H01e,H01f), C025(H02a,H02b,H02c)
;
_olex2_submission_special_instructions 'No special instructions were received'