Novel, linear oligoisoindole compounds with a conjugated electronic structure
Zhang, Yuehong; Wang, Chiming; Chen, Xin; Pan, Houhe; Qi, Dongdong; Wang, Kang; Jiang, Jianzhuang; Organic Chemistry Frontiers 4 (2017) 2364–; doi:10.1039/C7QO00631D

data_1553851
_publ_section_title
;
 Novel, linear oligoisoindole compounds with a conjugated electronic
 structure
;
_journal_issue                   12
_journal_name_full               'Organic Chemistry Frontiers'
_journal_page_first              2364
_journal_paper_doi               10.1039/C7QO00631D
_journal_volume                  4
_journal_year                    2017
_chemical_formula_sum            'C100 H96 Cl6 N6 O10'
_chemical_formula_weight         1754.53
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-05-18 deposited with the CCDC.
2017-08-29 downloaded from the CCDC.
;
_cell_angle_alpha                100.836(3)
_cell_angle_beta                 99.601(4)
_cell_angle_gamma                93.264(3)
_cell_formula_units_Z            1
_cell_length_a                   9.8074(5)
_cell_length_b                   13.2321(5)
_cell_length_c                   17.7176(7)
_cell_measurement_reflns_used    6448
_cell_measurement_temperature    150
_cell_measurement_theta_max      66.8846
_cell_measurement_theta_min      3.4121
_cell_volume                     2217.36(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0199
_diffrn_reflns_av_sigmaI/netI    0.0263
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14923
_diffrn_reflns_theta_full        66.99
_diffrn_reflns_theta_max         66.99
_diffrn_reflns_theta_min         3.41
_exptl_absorpt_coefficient_mu    2.281
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.31053
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             920
_refine_diff_density_max         1.209
_refine_diff_density_min         -0.800
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     560
_refine_ls_number_reflns         7686
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0751
_refine_ls_R_factor_gt           0.0658
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1072P)^2^+2.3162P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1830
_refine_ls_wR_factor_ref         0.1934
_reflns_number_gt                6507
_reflns_number_total             7686
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7qo00631d2.cif
_cod_data_source_block           zyh
_cod_original_cell_volume        2217.35(17)
_cod_database_code               1553851