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_4512949
_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         'C15 H20 N5 O, I, 0.44(H2 O)'
_chemical_formula_sum            'C15 H20.88 I N5 O1.44'
_chemical_formula_weight         421.184
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
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_atom_sites_solution_secondary   difmap
_audit_block_code                C15H20N5O_I_H2O_rv404_trauner
_audit_creation_method           'form98_non/compatible with shelxl97-2'
_audit_update_record             31-Oct-13
_cell_angle_alpha                90.00
_cell_angle_beta                 101.7775(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.8275(4)
_cell_length_b                   21.5680(13)
_cell_length_c                   11.9397(7)
_cell_measurement_reflns_used    9933
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.3398
_cell_measurement_theta_min      3.0478
_cell_volume                     1721.17(18)
_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      173(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'fixed-chi three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8Venture'
_diffrn_measurement_method       'mix of phi and omega scans'
_diffrn_radiation_collimation    0.8_mm
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_sigmaI/netI    0.0199
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            30214
_diffrn_reflns_theta_full        25.37
_diffrn_reflns_theta_max         25.39
_diffrn_reflns_theta_min         3.05
_diffrn_source_current           50
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_diffrn_source_type              'Bruker TXS'
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    1.873
_exptl_absorpt_correction_T_max  0.9580
_exptl_absorpt_correction_T_min  0.9219
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.62541(17)
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             842
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.699
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         3152
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_gt           0.0232
_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^)+(0.0213P)^2^+1.9403P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0507
_refine_ls_wR_factor_ref         0.0534
_reflns_number_gt                2775
_reflns_number_total             3152
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cn5b00030_si_002.cif
_cod_data_source_block           rv404
_cod_depositor_comments
'Adding full bibliography for 4512949--4512951.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4512949