Fluorescent transmembrane anion transporters: shedding light on anionophoric activity in cells
Berry, Stuart N.; Soto-Cerrato, Vanessa; Howe, Ethan N. W.; Clarke, Harriet J.; Mistry, Ishna; Tavassoli, Ali; Chang, Young-Tae; Pérez-Tomás, Ricardo; Gale, Philip A.; Chem. Sci. 7 (2016) 5069–; doi:10.1039/C6SC01643J

data_1543182
_publ_section_title
;
 Fluorescent transmembrane anion transporters: shedding light on
 anionophoric activity in cells
;
_journal_issue                   8
_journal_name_full               'Chem. Sci.'
_journal_page_first              5069
_journal_paper_doi               10.1039/C6SC01643J
_journal_volume                  7
_journal_year                    2016
_chemical_formula_moiety         'C25 H22 F3 N3 O3, C2 H6 O S'
_chemical_formula_sum            'C27 H28 F3 N3 O4 S'
_chemical_formula_weight         547.58
_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   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2015-09-16
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2016-04-14 deposited with the CCDC.
2016-04-18 downloaded from the CCDC.
;
_cell_angle_alpha                80.079(7)
_cell_angle_beta                 75.592(7)
_cell_angle_gamma                68.886(7)
_cell_formula_units_Z            2
_cell_length_a                   9.1633(7)
_cell_length_b                   9.3697(7)
_cell_length_c                   16.2725(13)
_cell_measurement_reflns_used    7032
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.8760
_cell_measurement_theta_min      2.3340
_cell_volume                     1257.03(18)
_computing_cell_refinement
'CrysAlisPro, Agilent Technologies, Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET) (compiled Jan 14 2014,18:38:05)'
_computing_data_collection       'CrystalClear-SM Expert 3.1 b27 (Rigaku, 2013)'
_computing_data_reduction
'CrysAlisPro, Agilent Technologies, Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET) (compiled Jan 14 2014,18:38:05)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku HG Saturn724+ (2x2 bin mode)'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
  1 omega -113.00   67.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -23.0000    0.0000 -150.0000 180

  2 omega  -71.00   16.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -23.0000  -72.0000  150.0000 87

  3 omega  -72.00    7.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -23.0000  -72.0000   30.0000 79

  4 omega  -34.00   67.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -23.0000   72.0000  -90.0000 101

  5 omega  -61.00  -14.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -23.0000  -72.0000  -30.0000 47

  6 omega -113.00   67.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -23.0000    0.0000  -30.0000 180

  7 omega  -70.00   16.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -23.0000  -72.0000  120.0000 86

  8 omega  -60.00   16.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -23.0000  -72.0000  -60.0000 76

  9 omega  -35.00   60.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -23.0000   72.0000 -120.0000 95
;
_diffrn_measurement_device       'four-circle \k diffractometer'
_diffrn_measurement_device_type
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       '\w scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroMesh'
_diffrn_orient_matrix_UB_11      0.0392932000
_diffrn_orient_matrix_UB_12      0.0166107000
_diffrn_orient_matrix_UB_13      -0.0420477000
_diffrn_orient_matrix_UB_21      -0.0363516000
_diffrn_orient_matrix_UB_22      -0.0417366000
_diffrn_orient_matrix_UB_23      -0.0159510000
_diffrn_orient_matrix_UB_31      -0.0657005000
_diffrn_orient_matrix_UB_32      0.0679921000
_diffrn_orient_matrix_UB_33      -0.0044742000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  'Confocal mirrors, HF Varimax'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1049
_diffrn_reflns_av_unetI/netI     0.1081
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            30846
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.508
_diffrn_reflns_theta_min         2.982
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           55.0
_diffrn_source_power             2.475
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           45.0
_exptl_absorpt_coefficient_mu    0.191
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72217
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'CrysAlisPro, Agilent Technologies, Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET) (compiled Jan 14 2014,18:38:05) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_description       plate
_exptl_crystal_F_000             572
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.498
_refine_diff_density_min         -0.678
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         7668
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1711
_refine_ls_R_factor_gt           0.0878
_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^)+(0.0871P)^2^+0.5262P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1784
_refine_ls_wR_factor_ref         0.2178
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4106
_reflns_number_total             7668
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6sc01643j2.cif
_cod_data_source_block           2015snb0001e_k
_cod_depositor_comments          'Adding full bibliography for 1543182.cif.'
_cod_original_cell_volume        1257.04(18)
_cod_database_code               1543182
_diffrn_measurement_device_type2 'Rigaku AFC12 (Right)'
_reflns_odcompleteness_completeness 92.04
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     32.55
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C7(H7), C20(H20), C21(H21), C23(H23), C24(H24)
2.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C1'(H1'A,H1'B,H1'C), C2'(H2'A,H2'B,H2'C)
;
_shelx_shelxl_version_number     2014/7
_olex2_date_sample_data_collection 2015-08-13
_olex2_date_sample_submission    2015-08-13
_olex2_submission_special_instructions 'No special instructions were received'