Aggregation-induced emission of [3]cumulenes functionalized with heptagon-containing polyphenylenes.
Jiménez, Vicente G; Tapia, Rubén; Medel, Miguel A.; Mariz, Inês F A; Ribeiro, Tânia; Blanco, Victor; Cuerva, Juan M.; Maçôas, Ermelinda; Campaña, Araceli G; Chemical communications (Cambridge, England) 54 (2018) 3359–3362; doi:10.1039/c8cc00386f

data_7121360
_publ_section_title
;
 Aggregation-induced emission of [3]cumulenes functionalized with
 heptagon-containing polyphenylenes.
;
_journal_issue                   27
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              3359
_journal_page_last               3362
_journal_paper_doi               10.1039/c8cc00386f
_journal_volume                  54
_journal_year                    2018
_chemical_formula_sum            'C109 H93 Cl15'
_chemical_formula_weight         1934.58
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/4
_audit_update_record
;
2018-01-16 deposited with the CCDC.
2018-03-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.3561(10)
_cell_length_b                   27.561(3)
_cell_length_c                   31.571(3)
_cell_measurement_reflns_used    9064
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      59.071
_cell_measurement_theta_min      3.2265
_cell_volume                     9881.3(17)
_computing_cell_refinement       'Bruker APEX3'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT V8.37A'
_computing_molecular_graphics    'Ortep 3 and Chimera 1.10.1'
_computing_publication_material  'WinGX CIF routines'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_solution    'SIR2014 (Burla et al. 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0578
_diffrn_reflns_av_unetI/netI     0.0386
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            73156
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        59.072
_diffrn_reflns_theta_max         59.072
_diffrn_reflns_theta_min         2.128
_exptl_absorpt_coefficient_mu    4.188
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8435
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0761 after correction.
The ratio of minimum to maximum apparent transmission was 0.8435.
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_description       'irregular block'
_exptl_crystal_F_000             4008
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.110
_refine_diff_density_max         1.421
_refine_diff_density_min         -1.742
_refine_diff_density_rms         0.174
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.51(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.588
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1130
_refine_ls_number_reflns         14174
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.586
_refine_ls_R_factor_all          0.1130
_refine_ls_R_factor_gt           0.1095
_refine_ls_shift/su_max          0.174
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3178
_refine_ls_wR_factor_ref         0.3233
_reflns_Friedel_coverage         0.814
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                13473
_reflns_number_total             14174
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc00386f2.cif
_cod_data_source_block           shelx_CCDC3
_cod_depositor_comments
'Adding full bibliography for 7121357--7121360.cif.'
_cod_original_cell_volume        9881.1(15)
_cod_database_code               7121360
_shelx_shelxl_version_number     2016/4
_shelx_estimated_absorpt_t_min   0.473
_shelx_estimated_absorpt_t_max   0.656
_shelx_res_checksum              55579