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_7158354
_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         'C21 H23 N3 O4'
_chemical_formula_sum            'C21 H23 N3 O4'
_chemical_formula_weight         381.42
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-07-19
_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                 94.680(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   42.9415(11)
_cell_length_b                   6.2417(2)
_cell_length_c                   13.2277(3)
_cell_measurement_reflns_used    18681
_cell_measurement_temperature    150.0(2)
_cell_measurement_theta_max      29.1430
_cell_measurement_theta_min      3.4900
_cell_volume                     3533.57(17)
_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 5.2474
_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    -58.00  40.00   1.00   20.00    --   11.41 -57.00 150.00   98
  2  \w    -15.00  83.00   1.00   20.00    --   11.41  57.00-180.00   98
  3  \w    -17.00  55.00   1.00   20.00    --   11.41  57.00  90.00   72
  4  \w      3.00  81.00   1.00   20.00    --   11.41  57.00 -60.00   78
  5  \w    -23.00  40.00   1.00   20.00    --   11.41 -57.00-150.00   63
  6  \w    -19.00  40.00   1.00   20.00    --   11.41 -57.00 -90.00   59
  7  \w    -55.00  40.00   1.00   20.00    --   11.41 -57.00  30.00   95
;
_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      0.0139745000
_diffrn_orient_matrix_UB_12      0.0193408000
_diffrn_orient_matrix_UB_13      -0.0236186000
_diffrn_orient_matrix_UB_21      -0.0034554000
_diffrn_orient_matrix_UB_22      -0.0875332000
_diffrn_orient_matrix_UB_23      -0.0332753000
_diffrn_orient_matrix_UB_31      -0.0082181000
_diffrn_orient_matrix_UB_32      0.0698420000
_diffrn_orient_matrix_UB_33      -0.0350511000
_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  0.0344
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       53
_diffrn_reflns_limit_h_min       -53
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            25030
_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         2.856
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.101
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.381
_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 reddish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1616
_exptl_crystal_recrystallization_method 'Slow Evaporation fron DCM'
_exptl_crystal_size_max          0.374
_exptl_crystal_size_mid          0.325
_exptl_crystal_size_min          0.168
_refine_diff_density_max         0.298
_refine_diff_density_min         -0.173
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3615
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_gt           0.0397
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0431P)^2^+3.6324P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0943
_refine_ls_wR_factor_ref         0.0990
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3157
_reflns_number_total             3615
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ob02041b2.cif
_cod_data_source_block           21bh014
_cod_depositor_comments
'Adding full bibliography for 7158352--7158354.cif.'
_cod_database_code               7158354
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         'C21 H23 N3 O4'
_chemical_oxdiff_usercomment     cd030
_shelx_estimated_absorpt_t_max   0.983
_shelx_estimated_absorpt_t_min   0.963
_reflns_odcompleteness_completeness 99.85
_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
2.a Ternary CH refined with riding coordinates:
 C14(H14), C16(H16), C18(H18)
2.b Secondary CH2 refined with riding coordinates:
 C21(H21a,H21b), C11(H11a,H11b), C13(H13a,H13b), C15(H15a,H15b), C17(H17a,
 H17b), C19(H19a,H19b), C20(H20a,H20b)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), N2(H2a), N3(H3a)
;
_shelx_res_checksum              23619
_olex2_exptl_crystal_mounting_method 'Paratone N'
_olex2_submission_original_sample_id DM030
_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 1.411
_oxdiff_exptl_absorpt_empirical_full_min 0.773