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_7158352
_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'
_chemical_formula_sum            'C18 H23 N3 O3'
_chemical_formula_weight         329.39
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-07-14
_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                90
_cell_angle_beta                 104.983(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.6962(3)
_cell_length_b                   13.6338(2)
_cell_length_c                   9.2710(2)
_cell_measurement_reflns_used    12907
_cell_measurement_temperature    150.00(18)
_cell_measurement_theta_max      30.6570
_cell_measurement_theta_min      2.8100
_cell_volume                     1672.33(6)
_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      150.00(18)
_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 1.000
_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    -13.00  61.00   1.00   17.66    --   15.22  60.00 -46.80   74
  2  \w    -41.00  44.00   1.00   17.66    --   15.22 -60.00-132.48   85
  3  \w     14.00  88.00   1.00   17.66    --   15.22  59.00-141.87   74
  4  \w     -7.00  69.00   1.00   17.66    --   15.22  57.00 150.00   76
  5  \w    -56.00  42.00   1.00   17.66    --   15.22 -57.00  90.00   98
  6  \w      7.00  84.00   1.00   17.66    --   15.22  57.00  30.00   77
  7  \w    -23.00  43.00   1.00   17.66    --   15.22 -57.00 150.00   66
  8  \w    -53.00  44.00   1.00   17.66    --   15.22 -60.00 -19.21   97
;
_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      -0.0075212000
_diffrn_orient_matrix_UB_12      -0.0137376000
_diffrn_orient_matrix_UB_13      -0.0758344000
_diffrn_orient_matrix_UB_21      0.0315734000
_diffrn_orient_matrix_UB_22      0.0391298000
_diffrn_orient_matrix_UB_23      -0.0105306000
_diffrn_orient_matrix_UB_31      0.0426658000
_diffrn_orient_matrix_UB_32      -0.0313841000
_diffrn_orient_matrix_UB_33      0.0201024000
_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  0.0255
_diffrn_reflns_av_unetI/netI     0.0166
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_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       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            26702
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.280
_diffrn_reflns_theta_min         2.721
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.391
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.105a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_description       block
_exptl_crystal_F_000             704
_exptl_crystal_recrystallization_method 'Slow Evaporation from DCM'
_exptl_crystal_size_max          0.563
_exptl_crystal_size_mid          0.328
_exptl_crystal_size_min          0.243
_refine_diff_density_max         0.496
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         4155
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_gt           0.0560
_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^)+(0.0650P)^2^+1.0921P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1415
_refine_ls_wR_factor_ref         0.1521
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3427
_reflns_number_total             4155
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ob02041b2.cif
_cod_data_source_block           21dm001
_cod_depositor_comments
'Adding full bibliography for 7158352--7158354.cif.'
_cod_original_cell_volume        1672.32(7)
_cod_database_code               7158352
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         'C18 H23 N3 O3 '
_shelx_estimated_absorpt_t_max   0.979
_shelx_estimated_absorpt_t_min   0.951
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.22
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
Uanis(C10) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C13)
\\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C16) \\sim Ueq,
Uanis(C17) \\sim Ueq, Uanis(C18) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
2.a Ternary CH refined with riding coordinates:
 C13(H13), C15(H15), C17(H17)
2.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C14(H14A,H14B),
 C16(H16A,H16B), C18(H18A,H18B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), N2(H2A), N3(H3A)
;
_shelx_res_checksum              46391
_olex2_date_sample_submission    2021-07-14
_olex2_exptl_crystal_mounting_method 'Paratone N'
_olex2_submission_original_sample_id 'DM001 DC020'
_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 1.305
_oxdiff_exptl_absorpt_empirical_full_min 0.713