Unambiguous Detection of Elevated Levels of Hypochlorous Acid in Double Transgenic AD Mouse Brain.
Samanta, Sourav; Govindaraju, Thimmaiah; ACS chemical neuroscience 10 (2019) 4847–4853; doi:10.1021/acschemneuro.9b00554

data_4517186
_publ_section_title
;
 Unambiguous Detection of Elevated Levels of Hypochlorous Acid in Double
 Transgenic AD Mouse Brain.
;
_journal_issue                   12
_journal_name_full               'ACS chemical neuroscience'
_journal_page_first              4847
_journal_page_last               4853
_journal_paper_doi               10.1021/acschemneuro.9b00554
_journal_volume                  10
_journal_year                    2019
_chemical_formula_sum            'C18 H22 N2 O3 S'
_chemical_formula_weight         346.43
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 126.480(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.3839(5)
_cell_length_b                   19.2766(9)
_cell_length_c                   8.6173(3)
_cell_measurement_reflns_used    21010
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.258
_cell_measurement_theta_min      3.622
_cell_volume                     1787.62(13)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Smart X2 APEX II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            21010
_diffrn_reflns_point_group_measured_fraction_full 0.802
_diffrn_reflns_point_group_measured_fraction_max 0.783
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.258
_diffrn_reflns_theta_min         3.622
_exptl_absorpt_coefficient_mu    0.199
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_correction_T_min  0.947
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_description       block
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.806
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.074
_refine_ls_abs_structure_details
;
 Flack x determined using 750 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.04(6)
_refine_ls_extinction_coef       0.0048(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         3467
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0790
_refine_ls_R_factor_gt           0.0641
_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^)+(0.1288P)^2^+0.1458P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1718
_refine_ls_wR_factor_ref         0.1875
_reflns_Friedel_coverage         0.567
_reflns_Friedel_fraction_full    0.604
_reflns_Friedel_fraction_max     0.568
_reflns_number_gt                2748
_reflns_number_total             3467
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cn9b00554_si_002.cif
_cod_data_source_block           CM2
_cod_depositor_comments          'Adding full bibliography for 4517186.cif.'
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               4517186
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              8926
_shelx_hkl_checksum              39564