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_7125953
_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         'C42 H48 B2 N12 O4 W2, 5(C6 H12)'
_chemical_formula_sum            'C72 H108 B2 N12 O4 W2'
_chemical_formula_weight         1595.02
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 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                 107.336(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.2449(8)
_cell_length_b                   18.7892(6)
_cell_length_c                   16.1898(7)
_cell_measurement_reflns_used    4333
_cell_measurement_temperature    150.0(1)
_cell_measurement_theta_max      70.0200
_cell_measurement_theta_min      3.7170
_cell_volume                     3846.0(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150.0(1)
_diffrn_detector_area_resol_mean 8.1297
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_unetI/netI     0.0624
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11888
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.820
_diffrn_reflns_theta_min         3.496
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    5.851
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83555
_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    1.377
_exptl_crystal_description       needle
_exptl_crystal_F_000             1628
_exptl_crystal_size_max          0.154
_exptl_crystal_size_mid          0.055
_exptl_crystal_size_min          0.023
_refine_diff_density_max         2.295
_refine_diff_density_min         -1.962
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     444
_refine_ls_number_reflns         7133
_refine_ls_number_restraints     102
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0485
_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^)+(0.0516P)^2^+6.4772P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1161
_refine_ls_wR_factor_ref         0.1246
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5572
_reflns_number_total             7133
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc00786b2.cif
_cod_data_source_block           Compound_4
_cod_depositor_comments
'Adding full bibliography for 7125951--7125959.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7125953
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              41037