Delivering anion transporters to lipid bilayers in water.
McNaughton, Daniel A.; To, Tsz Ying Teresa; Hawkins, Bryson A.; Hibbs, David E.; Gale, Philip A.; Organic & biomolecular chemistry 19 (2021) 9624–9628; doi:10.1039/d1ob02041b

data_7158353
_publ_section_title
;
 Delivering anion transporters to lipid bilayers in water.
;
_journal_issue                   44
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              9624
_journal_page_last               9628
_journal_paper_doi               10.1039/d1ob02041b
_journal_volume                  19
_journal_year                    2021
_chemical_formula_moiety         'C18 H23 N3 O3, C16 H36 N, Cl'
_chemical_formula_sum            'C34 H59 Cl N4 O3'
_chemical_formula_weight         607.30
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2021-09-11
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-09-11 deposited with the CCDC.	2021-10-21 downloaded from the CCDC.
;
_cell_angle_alpha                108.557(3)
_cell_angle_beta                 100.746(2)
_cell_angle_gamma                95.887(2)
_cell_formula_units_Z            2
_cell_length_a                   8.1181(2)
_cell_length_b                   13.6649(4)
_cell_length_c                   17.6062(6)
_cell_measurement_reflns_used    11919
_cell_measurement_temperature    150.0(2)
_cell_measurement_theta_max      29.2290
_cell_measurement_theta_min      2.7680
_cell_volume                     1791.40(10)
_computing_cell_refinement       'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.0(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4948
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w     -3.00  82.00   1.00   15.00    --   11.41  57.00  90.00   85
  2  \w     -1.00  80.00   1.00   15.00    --   11.41  57.00 -30.00   81
  3  \w    -59.00  40.00   1.00   15.00    --   11.41 -57.00  60.00   99
  4  \w    -56.00  40.00   1.00   15.00    --   11.41 -57.00 -60.00   96
  5  \w    -58.00  40.00   1.00   15.00    --   11.41 -57.00-180.00   98
  6  \w      0.00  79.00   1.00   15.00    --   11.41  57.00-150.00   79
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0014266000
_diffrn_orient_matrix_UB_12      -0.0128311000
_diffrn_orient_matrix_UB_13      0.0358950000
_diffrn_orient_matrix_UB_21      0.0088609000
_diffrn_orient_matrix_UB_22      0.0539367000
_diffrn_orient_matrix_UB_23      0.0234300000
_diffrn_orient_matrix_UB_31      -0.0898597000
_diffrn_orient_matrix_UB_32      -0.0041905000
_diffrn_orient_matrix_UB_33      -0.0084610000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25252
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         2.509
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.143
_exptl_absorpt_correction_T_max  0.97867
_exptl_absorpt_correction_T_min  0.97867
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.105a (Rigaku Oxford Diffraction, 2021)
Spherical absorption correction
using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.126
_exptl_crystal_description       sphere
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.91
_exptl_crystal_size_mid          0.74
_exptl_crystal_size_min          0.53
_exptl_crystal_size_rad          0.328
_refine_diff_density_max         0.750
_refine_diff_density_min         -0.282
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         7304
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0422
_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^)+(0.0499P)^2^+0.6651P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1050
_refine_ls_wR_factor_ref         0.1145
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5820
_reflns_number_total             7304
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ob02041b2.cif
_cod_data_source_block           21bh013
_cod_depositor_comments
'Adding full bibliography for 7158352--7158354.cif.'
_cod_database_code               7158353
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         'C19 N3 O2 Cl1'
_chemical_oxdiff_usercomment     cd029-tbacl
_shelx_estimated_absorpt_t_max   0.928
_shelx_estimated_absorpt_t_min   0.881
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C13(H13), C14(H14), C16(H16)
2.b Secondary CH2 refined with riding coordinates:
 C1'(H1'A,H1'B), C2'(H2'A,H2'B), C4'(H4'A,H4'B), C6'(H6'A,H6'B), C7'(H7'A,
 H7'B), C8(H8A,H8B), C8'(H8'A,H8'B), C10'(H10A,H10B), C10(H10C,H10D), C11'(H11A,
 H11B), C11(H11C,H11D), C12'(H12A,H12B), C12(H12C,H12D), C14'(H14A,H14B),
 C15'(H15A,H15B), C15(H15C,H15D), C16'(H16A,H16B), C17(H17D,H17E), C18(H18A,
 H18B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), N2(H2A), N3(H3A)
2.d Idealised Me refined as rotating group:
 C5'(H5'A,H5'B,H5'C), C9'(H9'A,H9'B,H9'C), C13'(H13A,H13B,H13C), C17'(H17A,
 H17B,H17C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              82375
_shelx_fab_checksum              79667
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.731
_oxdiff_exptl_absorpt_empirical_full_min 0.511