AzoCholine Enables Optical Control of Alpha 7 Nicotinic Acetylcholine Receptors in Neural Networks.
Damijonaitis, Arunas; Broichhagen, Johannes; Urushima, Tatsuya; Hüll, Katharina; Nagpal, Jatin; Laprell, Laura; Schönberger, Matthias; Woodmansee, David H.; Rafiq, Amir; Sumser, Martin P.; Kummer, Wolfgang; Gottschalk, Alexander; Trauner, Dirk; ACS chemical neuroscience 6 (2015) 701–707; doi:10.1021/acschemneuro.5b00030

data_4512950
_publ_section_title
;
 AzoCholine Enables Optical Control of Alpha 7 Nicotinic Acetylcholine
 Receptors in Neural Networks.
;
_journal_issue                   5
_journal_name_full               'ACS chemical neuroscience'
_journal_page_first              701
_journal_page_last               707
_journal_paper_doi               10.1021/acschemneuro.5b00030
_journal_volume                  6
_journal_year                    2015
_chemical_formula_moiety         'C17 H22 N3 O, I'
_chemical_formula_sum            'C17 H22 I N3 O'
_chemical_formula_weight         411.281
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_code                C17H22N3O_I_sq027_trauner
_audit_creation_method           'form98_non/compatible with shelxl97-2'
_audit_update_record             11-Feb-14
_cell_angle_alpha                90.00
_cell_angle_beta                 93.6786(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.9981(4)
_cell_length_b                   7.7485(5)
_cell_length_c                   19.4519(13)
_cell_measurement_reflns_used    6606
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.4307
_cell_measurement_theta_min      2.8305
_cell_volume                     902.19(10)
_computing_cell_refinement       'APEX2 v2012.4-3 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service v3.0.21'
_computing_data_reduction        'SAINT V8.18C (Bruker AXS Inc., 2011)'
_computing_structure_refinement
;
Sheldrick, G. M. (2008).
<i>Acta Cryst.</i> A<b>64</b>, 112--122.
;
_computing_structure_solution
;
A. Altomare, M. C. Burla, M. Camalli, G. L. Cascarano, C. Giacovazzo, A.
Guagliardi, A. G. G. Moliterni, G. Polidori, R. Spagna: SIR97: a new tool for
crystal structure determination and refinement; J. Appl. Crystallogr. 1999,
32, 115-119.
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'fixed-chi three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8Quest'
_diffrn_measurement_method       'mix of phi and omega scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_sigmaI/netI    0.0375
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            16166
_diffrn_reflns_theta_full        25.36
_diffrn_reflns_theta_max         25.38
_diffrn_reflns_theta_min         2.83
_diffrn_source_current           1
_diffrn_source_power             50
_diffrn_source_type              'Bruker I\mS'
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    1.780
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6595
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.51400(17)
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             412
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.748
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.092
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         3303
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0424
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0541P)^2^+0.5108P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0941
_refine_ls_wR_factor_ref         0.1026
_reflns_number_gt                2633
_reflns_number_total             3303
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cn5b00030_si_002.cif
_cod_data_source_block           sq027
_cod_depositor_comments
'Adding full bibliography for 4512949--4512951.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4512950