Triazine based eccentric Piedfort units towards a single source hydrogen bonded network
Mehrotra, Sonam; Raje, Sakthi; Jain, Anant Kumar; Butcher, R. J.; Angamuthu, Raja; Chemical Communications  (2022) –; doi:10.1039/D2CC03327E

data_7130772
_publ_section_title
;
 Triazine based eccentric Piedfort units towards a single source hydrogen
 bonded network
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC03327E
_journal_year                    2022
_chemical_formula_moiety         '8(C12 H24 N6), C H Cl3'
_chemical_formula_sum            'C97 H193 Cl3 N48'
_chemical_formula_weight         2138.33
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-07-16 deposited with the CCDC.	2022-09-26 downloaded from the CCDC.
;
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_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Apex 2'
_diffrn_measurement_method       '\w scans'
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_diffrn_reflns_av_R_equivalents  0.1403
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_diffrn_reflns_theta_max         25.263
_diffrn_reflns_theta_min         2.166
_exptl_absorpt_coefficient_mu    0.124
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6158
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.043
_exptl_crystal_description       'hexagonal plate'
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_refine_ls_number_reflns         8242
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_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.1254
_refine_ls_R_factor_gt           0.0724
_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^)+(0.0832P)^2^+219.2316P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1770
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_reflns_threshold_expression     'I > 2\s(I)'
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