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_7059450
_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      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2017-11-09
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2018-10-16 deposited with the CCDC.	2020-03-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 118.503(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.678(3)
_cell_length_b                   29.054(10)
_cell_length_c                   7.724(3)
_cell_measurement_reflns_used    6079
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.28
_cell_measurement_theta_min      2.29
_cell_volume                     1514.2(10)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      119.96
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0760
_diffrn_reflns_av_unetI/netI     0.0797
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            8609
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        24.994
_diffrn_reflns_theta_max         24.994
_diffrn_reflns_theta_min         2.804
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker AXS)'
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.978
_exptl_crystal_description       plate
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   0.354
_exptl_transmission_factor_min   0.272
_refine_diff_density_max         1.832
_refine_diff_density_min         -1.087
_refine_diff_density_rms         0.217
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.178
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2651
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.178
_refine_ls_R_factor_all          0.0879
_refine_ls_R_factor_gt           0.0710
_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^)+(0.0159P)^2^+32.7901P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1620
_refine_ls_wR_factor_ref         0.1691
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2190
_reflns_number_total             2651
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj00678e2.cif
_cod_data_source_block           17gtu196_mct_10_0m
_cod_depositor_comments
;Adding full bibliography for 7059449--7059450.cif.

 Adding full bibliography for 7059449--7059450.cif.
;
_cod_database_code               7059450
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.423
_shelx_estimated_absorpt_t_min   0.312
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7)
;
_shelx_res_checksum              43735
_olex2_submission_special_instructions 'No special instructions were received'