Synthesis and electronic properties of π-expanded carbazole-based porphyrins
Maeda, Chihiro; Tanaka, Yumi; Shirakawa, Takuma; Ema, Tadashi; Chemical Communications  (2019) –; doi:10.1039/C9CC05079E

data_7123927
_publ_section_title
;
 Synthesis and electronic properties of \p-expanded carbazole-based
 porphyrins
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC05079E
_journal_year                    2019
_chemical_formula_moiety
'C63 H50 N2 S2, 0.307(C H Cl3), 0.346(C2 H3 N)'
_chemical_formula_sum            'C64 H51.34 Cl0.93 N2.34 S2'
_chemical_formula_weight         950.45
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-06-12 deposited with the CCDC.    2019-07-31 downloaded from the CCDC.
;
_cell_angle_alpha                62.96(2)
_cell_angle_beta                 78.65(3)
_cell_angle_gamma                81.27(3)
_cell_formula_units_Z            2
_cell_length_a                   8.527(2)
_cell_length_b                   18.127(4)
_cell_length_c                   18.859(2)
_cell_measurement_reflns_used    764
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      71.8
_cell_measurement_theta_min      30.9
_cell_volume                     2539.1(10)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       \w
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0656
_diffrn_reflns_av_unetI/netI     0.0644
_diffrn_reflns_Laue_measured_fraction_full 0.958
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            32682
_diffrn_reflns_point_group_measured_fraction_full 0.958
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        65.987
_diffrn_reflns_theta_max         65.987
_diffrn_reflns_theta_min         4.801
_exptl_absorpt_coefficient_mu    1.730
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_description       prism
_exptl_crystal_F_000             999
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.020
_exptl_transmission_factor_max   0.966
_exptl_transmission_factor_min   0.883
_refine_diff_density_max         1.154
_refine_diff_density_min         -0.288
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     677
_refine_ls_number_reflns         8479
_refine_ls_number_restraints     81
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.1081
_refine_ls_R_factor_gt           0.0625
_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^)+(0.1000P)^2^+0.9811P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1655
_refine_ls_wR_factor_ref         0.1892
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5580
_reflns_number_total             8479
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc05079e2.cif
_cod_data_source_block           90516cm
_cod_database_code               7123927
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.672
_shelx_estimated_absorpt_t_max   0.966
_shelx_res_checksum              89211