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_7130774
_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_absolute_configuration unk
_chemical_formula_moiety         '2(C16 H23 N5 S), C2 H6 O S'
_chemical_formula_sum            'C34 H52 N10 O S3'
_chemical_formula_weight         713.03
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-07-16 deposited with the CCDC.	2022-09-26 downloaded from the CCDC.
;
_cell_angle_alpha                81.0580(10)
_cell_angle_beta                 79.5800(10)
_cell_angle_gamma                66.8910(10)
_cell_formula_units_Z            8
_cell_length_a                   17.0555(7)
_cell_length_b                   21.6567(8)
_cell_length_c                   23.7689(9)
_cell_measurement_reflns_used    9987
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      26.053
_cell_measurement_theta_min      2.306
_cell_volume                     7907.1(5)
_computing_cell_refinement       'Bruker Apex 2'
_computing_data_collection       'Bruker Apex 2'
_computing_data_reduction        'Bruker Saint'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Apex 2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_av_unetI/netI     0.1925
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            122442
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.400
_diffrn_reflns_theta_min         2.054
_exptl_absorpt_coefficient_mu    0.227
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6338
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_description       prism
_exptl_crystal_F_000             3056
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.529
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.074
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.51(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3665
_refine_ls_number_reflns         77502
_refine_ls_number_restraints     165
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.1826
_refine_ls_R_factor_gt           0.0824
_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^)+(0.0426P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1148
_refine_ls_wR_factor_ref         0.1431
_reflns_Friedel_coverage         0.960
_reflns_Friedel_fraction_full    0.970
_reflns_Friedel_fraction_max     0.957
_reflns_number_gt                40858
_reflns_number_total             77502
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc03327e2.cif
_cod_data_source_block           shelx_CCDC2
_cod_database_code               7130774
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              74376
_shelx_hkl_checksum              96160