Bi- and poly(carbyne) functionalised polycyclic aromatics.
Frogley, Benjamin J.; Hill, Anthony F.; Seitz, Antonia; Chemical communications (Cambridge, England) 56 (2020) 3265–3268; doi:10.1039/d0cc00786b

data_7125958
_publ_section_title
;
 Bi- and poly(carbyne) functionalised polycyclic aromatics.
;
_journal_issue                   22
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3265
_journal_page_last               3268
_journal_paper_doi               10.1039/d0cc00786b
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C88 H94 B4 N24 O8 W4, 3(C6 H12)'
_chemical_formula_sum            'C106 H130 B4 N24 O8 W4'
_chemical_formula_weight         2646.97
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-I 2y'
_space_group_name_H-M_alt        'I 1 2/m 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-11-05 deposited with the CCDC.	2020-02-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.840(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_c                   25.4589(9)
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_cell_measurement_temperature    150.0(1)
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_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
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_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_av_unetI/netI     0.0321
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_diffrn_reflns_theta_max         70.745
_diffrn_reflns_theta_min         3.827
_diffrn_source                   'micro-focus sealed X-ray tube'
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_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53836
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro 1.171.40.36a (Rigaku Oxford Diffraction, 2018) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_description       irregular
_exptl_crystal_F_000             5256
_exptl_crystal_size_max          0.400
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_refine_diff_density_max         1.525
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         13503
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_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0523
_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^)+(0.0697P)^2^+114.1818P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1385
_refine_ls_wR_factor_ref         0.1497
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10602
_reflns_number_total             13503
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc00786b2.cif
_cod_data_source_block           Compound_11
_cod_depositor_comments
'Adding full bibliography for 7125951--7125959.cif.'
_cod_original_sg_symbol_H-M      'I 2/m'
_cod_database_code               7125958
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              26581
_shelx_fab_checksum              65939