Triaminopyrimidine derivatives as transmembrane HCl transporters
Kocsis, Istvan Zsolt; Motloch, Petr; Guerreiro, Ana; Qiu Mexia De Azeredo, Carolina; Bernardes, Gonçalo J. L.; Hunter, Christopher Alexander; Organic & Biomolecular Chemistry  (2019) –; doi:10.1039/C9OB00725C

data_7156874
_publ_section_title
;
 Triaminopyrimidine derivatives as transmembrane HCl transporters
;
_journal_name_full               'Organic &amp; Biomolecular Chemistry'
_journal_paper_doi               10.1039/C9OB00725C
_journal_year                    2019
_chemical_formula_moiety         'C12 H24 N5 +, I -'
_chemical_formula_sum            'C12 H24 I N5'
_chemical_formula_weight         365.26
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2018-06-25 deposited with the CCDC.    2019-05-20 downloaded from the CCDC.
;
_cell_angle_alpha                104.472(4)
_cell_angle_beta                 102.631(5)
_cell_angle_gamma                104.192(4)
_cell_formula_units_Z            2
_cell_length_a                   8.3581(5)
_cell_length_b                   8.7357(5)
_cell_length_c                   12.2791(8)
_cell_measurement_reflns_used    2572
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      65.98
_cell_measurement_theta_min      3.90
_cell_volume                     803.31(9)
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  SHELXL
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker D8-QUEST PHOTON-100'
_diffrn_measurement_method       '\w and \f-scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1041
_diffrn_reflns_av_unetI/netI     0.1099
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8605
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.347
_diffrn_reflns_theta_max         67.347
_diffrn_reflns_theta_min         3.895
_diffrn_source                   'Incoatec I\mS Cu microsource'
_exptl_absorpt_coefficient_mu    15.600
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.4400
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_description       plate
_exptl_crystal_F_000             368
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.103
_refine_diff_density_min         -1.046
_refine_diff_density_rms         0.165
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         2822
_refine_ls_number_restraints     96
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.1119
_refine_ls_R_factor_gt           0.0655
_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^)+(0.0533P)^2^+4.3234P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1337
_refine_ls_wR_factor_ref         0.1541
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1951
_reflns_number_total             2822
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ob00725c2.cif
_cod_data_source_block           CH_B1_0025
_cod_database_code               7156874
_cambridge_user_name             'Petr Motloch'
_cambridge_user_crsid            pm567
_cambridge_supervisor_name       'Chris Hunter'
_cambridge_supervisor_crsid      ch664
_cambridge_crystallographer_name 'Andrew Bond'
_cambridge_crystallographer_crsid adb29
_cambridge_sample_id             PM-219
_cambridge_data_id               CH_B1_0025
_shelx_estimated_absorpt_t_min   0.219
_shelx_estimated_absorpt_t_max   0.860
_shelx_res_checksum              41183