Hybrid Triazine-Boron Two-Dimensional Covalent Organic Frameworks: Synthesis, Characterization, and DFT Approach to Layer Interaction Energies.
Gontarczyk, Krzysztof; Bury, Wojciech; Serwatowski, Janusz; Wieciński, Piotr; Woźniak, Krzysztof; Durka, Krzysztof; Luliński, Sergiusz; ACS applied materials & interfaces 9 (2017) 31129–31141; doi:10.1021/acsami.7b09061

data_4516649
_publ_section_title
;
 Hybrid Triazine-Boron Two-Dimensional Covalent Organic Frameworks:
 Synthesis, Characterization, and DFT Approach to Layer Interaction
 Energies.
;
_journal_issue                   36
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              31129
_journal_page_last               31141
_journal_paper_doi               10.1021/acsami.7b09061
_journal_volume                  9
_journal_year                    2017
_chemical_formula_moiety         'C21 H18 B3 N3 O6, 2(C3 H6 O), H2 O'
_chemical_formula_sum            'C27 H30 B3 N3 O9'
_chemical_formula_weight         572.97
_chemical_name_systematic
;
 2,4,6-Tris(4-dihydroxyborylphenyl)-1,3,5-triazine
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                61.29(6)
_cell_angle_beta                 71.61(4)
_cell_angle_gamma                83.00(3)
_cell_formula_units_Z            4
_cell_length_a                   15.255(4)
_cell_length_b                   15.812(7)
_cell_length_c                   16.019(11)
_cell_measurement_reflns_used    762
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      49.3260
_cell_measurement_theta_min      2.9760
_cell_volume                     3214(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.97(12)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4391
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.600
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1510
_diffrn_reflns_av_unetI/netI     0.2017
_diffrn_reflns_Laue_measured_fraction_full 0.600
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13844
_diffrn_reflns_point_group_measured_fraction_full 0.600
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         51.856
_diffrn_reflns_theta_min         3.055
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.725
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47342
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.184
_exptl_crystal_description       block
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.993
_refine_diff_density_min         -0.890
_refine_diff_density_rms         0.320
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.361
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     757
_refine_ls_number_reflns         6968
_refine_ls_number_restraints     504
_refine_ls_restrained_S_all      1.362
_refine_ls_R_factor_all          0.4385
_refine_ls_R_factor_gt           0.2814
_refine_ls_shift/su_max          0.109
_refine_ls_shift/su_mean         0.027
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5621
_refine_ls_wR_factor_ref         0.6496
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1471
_reflns_number_total             6968
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am7b09061_si_002.cif
_cod_data_source_block           2
_cod_depositor_comments
;

2021-04-16
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C108 H120 B12 N12 O36'
_cod_original_formula_weight         2291.87
_cod_original_formula_moiety
'C42 H36 B6 N6 O12, 2(C21 H18 B3 N3 O6), C6 H12 O2, 6(C3 H6 O)'
_cod_original_formula_units_Z            1
_cod_database_code               4516649
_shelxl_version_number           2013-4
_shelx_res_checksum              11130
_shelx_hkl_checksum              37754