The synthesis and application of <i>o</i>-carborane-based macrocyclic arenes.
Liu, Jiayi; Fu, Meigui; Yuan, Shuai; Lin, Caixia; Yuan, Yaofeng; Dalton transactions (Cambridge, England : 2003) 53 (2024) 15316–15323; doi:10.1039/d4dt02001d

data_7716866
_publ_section_title
;
 The synthesis and application of <i>o</i>-carborane-based macrocyclic
 arenes.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15316
_journal_page_last               15323
_journal_paper_doi               10.1039/d4dt02001d
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         '0.034(C62 H72 B20 O8)'
_chemical_formula_sum            'C H B Cl O'
_chemical_formula_weight         75.28
_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   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2024-02-22
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-02-22 deposited with the CCDC.	2024-08-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.0910(10)
_cell_angle_gamma                90
_cell_formula_units_Z            117
_cell_length_a                   19.3942(2)
_cell_length_b                   13.13040(10)
_cell_length_c                   33.0142(3)
_cell_measurement_reflns_used    23783
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      74.5050
_cell_measurement_theta_min      2.2680
_cell_volume                     8359.72(13)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'CCD Area Detector'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            58489
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.890
_diffrn_reflns_theta_min         2.291
_exptl_absorpt_coefficient_mu    9.344
_exptl_crystal_colour            'clear light black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.749
_exptl_crystal_description       block
_exptl_crystal_F_000             4329
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.393
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     819
_refine_ls_number_reflns         16746
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0899
_refine_ls_R_factor_gt           0.0732
_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^)+(0.1289P)^2^+10.0832P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2255
_refine_ls_wR_factor_ref         0.2367
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12673
_reflns_number_total             16746
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt02001d2.cif
_cod_data_source_block           platon_sq_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7716865--7716866.cif.'
_cod_database_code               7716866
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1.a Secondary CH2 refined with riding coordinates:
 C42(H42A,H42B), C15(H15A,H15B)
1.b Aromatic/amide H refined with riding coordinates:
 C48(H48), C4(H4), C54(H54), C38(H38), C8(H8), C53(H53), C7(H7), C41(H41),
 C45(H45), C5(H5), C50(H50), C35(H35), C26(H26), C51(H51), C34(H34), C27(H27),
 C14(H14), C17(H17), C20(H20), C24(H24), C11(H11), C31(H31), C23(H23), C32(H32)
1.c Idealised Me refined as rotating group:
 C58(H58A,H58B,H58C), C57(H57A,H57B,H57C), C56(H56A,H56B,H56C), C55(H55A,H55B,
 H55C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C62(H62A,H62B,H62C), C61(H61A,
 H61B,H61C)
1.d Boron cage BH refined with riding coordinates:
 B02A(H02A), B02B(H02B), B02D(H02D), B02E(H02E), B02F(H02F), B02G(H02G),
 B02H(H02H), B02I(H02I), B02J(H02J), B02L(H02L), B02M(H02M), B02N(H02N),
 B02O(H02O), B02Q(H02Q), B02R(H02R), B02S(H02S), B02T(H02T), B02U(H02U),
 B02V(H02V), B02W(H02W)
;
_shelx_res_checksum              26770
_shelx_fab_checksum              14356
_olex2_submission_special_instructions 'No special instructions were received'