Dative B←N bonds based crystalline organic framework with permanent porosity for acetylene storage and separation.
Wang, Weize; Wang, Linxia; Du, Fei; Wang, Gang-Ding; Hou, Lei; Zhu, Zhonghua; Liu, Bo; Wang, Yao-Yu; Chemical science 14 (2023) 533–539; doi:10.1039/d2sc06016g

data_1568044
_publ_section_title
;
 Dative B&#x2190;N bonds based crystalline organic framework with
 permanent porosity for acetylene storage and separation.
;
_journal_issue                   3
_journal_name_full               'Chemical science'
_journal_page_first              533
_journal_page_last               539
_journal_paper_doi               10.1039/d2sc06016g
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C15 H12 B3 N3 O3'
_chemical_formula_sum            'C15 H12 B3 N3 O3'
_chemical_formula_weight         314.71
_space_group_crystal_system      orthorhombic
_space_group_IT_number           59
_space_group_name_Hall           '-P 2ab 2a'
_space_group_name_H-M_alt        'P m m n :2'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2022-09-11
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-09-14 deposited with the CCDC.	2022-12-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.4709(16)
_cell_length_b                   9.6054(15)
_cell_length_c                   10.811(2)
_cell_measurement_reflns_used    1386
_cell_measurement_temperature    193.0
_cell_measurement_theta_max      57.68
_cell_measurement_theta_min      3.56
_cell_volume                     1191.2(3)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      193.0
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0902
_diffrn_reflns_av_unetI/netI     0.0753
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6411
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.368
_diffrn_reflns_theta_min         1.884
_diffrn_source_current           2.86
_diffrn_source_power             0.1993706
_diffrn_source_voltage           69.71
_exptl_absorpt_coefficient_mu    0.060
_exptl_absorpt_correction_T_max  0.7518
_exptl_absorpt_correction_T_min  0.3490
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1704 before and 0.0958 after correction.
The Ratio of minimum to maximum transmission is 0.4642.
The \l/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    0.877
_exptl_crystal_description       block
_exptl_crystal_F_000             324
_refine_diff_density_max         0.304
_refine_diff_density_min         -0.327
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     74
_refine_ls_number_reflns         1475
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.1130
_refine_ls_R_factor_gt           0.0689
_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^)+(0.1149P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1892
_refine_ls_wR_factor_ref         0.2157
_reflns_Friedel_coverage         0.000
_reflns_number_gt                809
_reflns_number_total             1475
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2sc06016g2.cif
_cod_data_source_block           77_sq
_cod_depositor_comments          'Adding full bibliography for 1568044.cif.'
_cod_original_cell_volume        1191.1(3)
_cod_original_sg_symbol_H-M      'P m m n'
_cod_database_code               1568044
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2. Shared sites
{C4, N2}
3. Restrained distances
 C6-H6 = C5-H5
 0.95 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(C4) = Uanis(N2)
5. Others
 Fixed Sof: C4(0.5) N2(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3)
;
_shelx_res_checksum              99735
_shelx_hkl_checksum              10754
_shelx_fab_checksum              91212
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'