The synthesis and topochemical polymerization of o-carborane-based diacetylene macrocycles
Fu, Meigui; Yuan, Shuai; Qu, Qi; Yuan, Yaofeng; Lin, Caixia; Geng, Yanhou; New Journal of Chemistry 47 (2023) 21714–21719; doi:10.1039/D3NJ03491G

data_7062794
_publ_section_title
;
 The synthesis and topochemical polymerization of o-carborane-based
 diacetylene macrocycles
;
_journal_issue                   47
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              21714
_journal_page_last               21719
_journal_paper_doi               10.1039/D3NJ03491G
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'C20 H22 B10 O2'
_chemical_formula_sum            'C20 H22 B10 O2'
_chemical_formula_weight         402.47
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc29j4ss
_audit_creation_date             2023-10-11
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2023-10-11 deposited with the CCDC.	2023-10-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.8398(15)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.2542(2)
_cell_length_b                   13.27296(18)
_cell_length_c                   20.1916(4)
_cell_measurement_reflns_used    18376
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.2400
_cell_measurement_theta_min      4.0250
_cell_volume                     4146.70(12)
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'CCD Area Detector'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_av_unetI/netI     0.0226
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            30023
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.722
_diffrn_reflns_theta_min         3.069
_exptl_absorpt_coefficient_mu    0.547
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70428
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_description       monoclinic
_exptl_crystal_F_000             1664
_refine_diff_density_max         0.306
_refine_diff_density_min         -0.237
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       0.00047(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     578
_refine_ls_number_reflns         8430
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0391
_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^)+(0.0639P)^2^+1.2318P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1098
_refine_ls_wR_factor_ref         0.1129
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7497
_reflns_number_total             8430
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj03491g2.cif
_cod_data_source_block           1_auto
_cod_depositor_comments
;
Adding full bibliography for 7062794--7062795.cif.

2024-09-02
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C40 H44 B20 O4'
_cod_original_formula_weight         804.95
_cod_original_formula_moiety         '2(C20 H22 B10 O2)'
_cod_original_formula_units_Z            4
_cod_original_cell_volume        4146.72(11)
_cod_database_code               7062794
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C31(H31A,H31B), C64(H64A,H64B), C48(H48A,H48B)
2.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C15(H15), C16(H16), C29(H29), C9(H9), C12(H12), C11(H11), C30(H30),
 C41(H41), C62(H62), C37(H37), C40(H40), C38(H38), C35(H35), C33(H33), C61(H61)
2.c Boron cage BH refined with riding coordinates:
 B22(H22), B24(H24), B23(H23), B19(H19), B25(H25), B27(H27), B28(H28),
 B21(H21), B26(H26), B20(H20), B51(H51), B52(H52), B53(H53), B57(H57), B59(H59),
  B54(H54), B60(H60), B58(H58), B56(H56), B55(H55)
;
_shelx_res_checksum              25545
_olex2_submission_special_instructions 'No special instructions were received'