Towards hydrogen and halogen bonded frameworks based on 3,5-bis(triazolyl)pyridinium motifs
Foyle, Émer M.; Tay, Hui Min; White, Nicholas G.; CrystEngComm  (2022) –; doi:10.1039/D2CE00273F

data_7244735
_publ_section_title
;
 Towards hydrogen and halogen bonded frameworks based on
 3,5-bis(triazolyl)pyridinium motifs
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00273F
_journal_year                    2022
_chemical_compound_source        synthesized
_chemical_formula_moiety         'C117 H92 N28, 2(O4 S)'
_chemical_formula_sum            'C117 H92 N28 O8 S2'
_chemical_formula_weight         2082.34
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_update_record
;
2021-12-22 deposited with the CCDC.	2022-03-30 downloaded from the CCDC.
;
_cell_angle_alpha                87.77(3)
_cell_angle_beta                 61.09(3)
_cell_angle_gamma                87.55(3)
_cell_formula_units_Z            2
_cell_length_a                   18.483(4)
_cell_length_b                   18.604(4)
_cell_length_c                   18.986(4)
_cell_measurement_reflns_used    41245
_cell_measurement_temperature    100
_cell_measurement_theta_max      20.136
_cell_measurement_theta_min      1.096
_cell_volume                     5708(3)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'AS QEGUI'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Dectris Eiger 16M'
_diffrn_measurement_method       'Omega Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_source         'MX2 Beamline Australian Synchrotron'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.710751
_diffrn_reflns_av_R_equivalents  0.246
_diffrn_reflns_av_unetI/netI     0.365
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            41245
_diffrn_reflns_theta_full        15.611
_diffrn_reflns_theta_max         20.136
_diffrn_reflns_theta_min         1.096
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.115
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.211
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2172
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Methanol/DMSO/diethyl ether'
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.005
_refine_diff_density_max         1.08
_refine_diff_density_min         -0.80
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9944
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1432
_refine_ls_number_reflns         10318
_refine_ls_number_restraints     1572
_refine_ls_R_factor_all          0.1964
_refine_ls_R_factor_gt           0.1098
_refine_ls_shift/su_max          0.0018111
_refine_ls_shift/su_mean         0.0000536
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.17P)^2^ + 4.12P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3633
_refine_ls_wR_factor_gt          0.2669
_refine_ls_wR_factor_ref         0.3629
_reflns_limit_h_max              18
_reflns_limit_h_min              -16
_reflns_limit_k_max              18
_reflns_limit_k_min              -17
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                4461
_reflns_number_total             10392
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   4.67
_oxford_diffrn_Wilson_scale      59.35
_oxford_refine_ls_scale          0.1713(2)
_cod_data_source_file            d2ce00273f2.cif
_cod_data_source_block           8H_2SO4
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'None' was changed
to 'none' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               7244735
_oxford_refine_reflns_threshold_expression I>-3.0\s(I)
_refine_ls_r_factor_ref          0.1963
_reflns_number_all               10320
_platon_squeeze_void_probe_radius 1.20