Synthesis and investigation of the electrical properties of novel liquid-crystal phthalocyanines bearing triple branched alkylthia chains
Canımkurbey, Betül; Taşkan, Mustafa Can; Demir, Sevde; Duygulu, Ercan; Atilla, Devrim; Yuksel, Fatma; New Journal of Chemistry 44 (2020) 7424–7435; doi:10.1039/D0NJ00678E

data_7059449
_publ_section_title
;
 Synthesis and investigation of the electrical properties of novel
 liquid-crystal phthalocyanines bearing triple branched alkylthia chains
;
_journal_issue                   18
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              7424
_journal_page_last               7435
_journal_paper_doi               10.1039/D0NJ00678E
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C13 H11 Br3 N2 O'
_chemical_formula_sum            'C13 H11 Br3 N2 O'
_chemical_formula_weight         450.97
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2018-10-11 deposited with the CCDC.	2020-03-30 downloaded from the CCDC.
;
_cell_angle_alpha                93.785(7)
_cell_angle_beta                 94.273(6)
_cell_angle_gamma                104.845(6)
_cell_formula_units_Z            2
_cell_length_a                   6.4706(6)
_cell_length_b                   7.4628(7)
_cell_length_c                   16.4827(16)
_cell_measurement_reflns_used    4110
_cell_measurement_temperature    296.(2)
_cell_measurement_theta_max      24.0539
_cell_measurement_theta_min      2.8348
_cell_volume                     764.23(13)
_computing_cell_refinement       'APEX2 v2014.9-0 (Bruker AXS)'
_computing_data_collection
'Bruker Instrument Service v2013.12.0.0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS)'
_computing_molecular_graphics    'MERCURY (Macrae et al., 2006)'
_computing_publication_material
'PLATON V1.16 (Spek, 2009), SHELXTL V6.14 (Bruker AXS)'
_computing_structure_refinement  'SHELXTL V6.14 (Bruker AXS)'
_computing_structure_solution    'SHELXTL V6.14 (Bruker AXS)'
_diffrn_ambient_temperature      296.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
'Bruker APEX II QUAZAR three-circle diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'multilayer QUAZAR mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_av_unetI/netI     0.0446
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11028
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.24
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              ImuS
_exptl_absorpt_coefficient_mu    7.911
_exptl_absorpt_correction_T_max  0.60
_exptl_absorpt_correction_T_min  0.40
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker AXS)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.960
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.385
_exptl_crystal_size_mid          0.146
_exptl_crystal_size_min          0.073
_refine_diff_density_max         0.812
_refine_diff_density_min         -0.686
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2687
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0404
_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^)+(0.0378P)^2^+1.5250P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1005
_refine_ls_wR_factor_ref         0.1086
_reflns_number_gt                2150
_reflns_number_total             2687
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj00678e2.cif
_cod_data_source_block           I
_cod_depositor_comments
;Adding full bibliography for 7059449--7059450.cif.

 Adding full bibliography for 7059449--7059450.cif.
;
_cod_database_code               7059449
_shelx_res_checksum              6400