4-(1H-2,3-Dihydronaphtho[1,8-de][1,3,2]diazaborinin-2-yl)-1-ethylpyridin-1-ium iodide monohydrate
Hashimoto, Shu; Miki, Shintaro; Okuno, Tsunehisa; IUCrData 9 (2024) x240369–; doi:10.1107/S2414314624003699

data_1571500
_publ_section_title
;
 4-(1H-2,3-Dihydronaphtho[1,8-de][1,3,2]diazaborinin-2-yl)-1-ethylpyridin-1-ium
 iodide monohydrate
;
_journal_coeditor_code           HB4467
_journal_issue                   4
_journal_name_full               IUCrData
_journal_page_first              x240369
_journal_paper_doi               10.1107/S2414314624003699
_journal_volume                  9
_journal_year                    2024
_chemical_formula_iupac          'C17 H17 B N3 +, I -, H2 O'
_chemical_formula_moiety         'C17 H17 B N3, I, H2 O'
_chemical_formula_sum            'C17 H19 B I N3 O'
_chemical_formula_weight         419.06
_chemical_name_systematic
'4-(1<i>H</i>-2,3-Dihydronaphtho[1,8-<i>de</i>][1,3,2]diazaborinin-2-yl)-1-ethylpyridin-1-ium iodide monohydrate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_cell_angle_alpha                90
_cell_angle_beta                 97.616(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.746(2)
_cell_length_b                   23.041(7)
_cell_length_c                   10.939(3)
_cell_measurement_reflns_used    6255
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      30.9102
_cell_measurement_theta_min      1.7677
_cell_volume                     1685.3(9)
_computing_cell_refinement
;
CrystalClear (Rigaku, 2008)
;
_computing_data_collection
;
CrystalClear (Rigaku, 2008)
;
_computing_data_reduction
;
CrystalClear (Rigaku, 2008)
;
_computing_molecular_graphics
;
Olex2 1.3 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
Olex2 1.3 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
<i>SHELXL2014/7</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2014/4</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      93.35
_diffrn_detector_area_resol_mean 28.445
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  Saturn724+
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_av_unetI/netI     0.0281
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13511
_diffrn_reflns_theta_full        27.483
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         3.172
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.907
_exptl_absorpt_correction_T_max  0.9001
_exptl_absorpt_correction_T_min  0.8787
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(<i>NUMABS</i>; Rigaku, 1999)
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_description       block
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.924
_refine_diff_density_min         -0.399
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     224
_refine_ls_number_reflns         3846
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_gt           0.0264
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0201P)^2^+1.9341P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0529
_refine_ls_wR_factor_ref         0.0555
_reflns_number_gt                3463
_reflns_number_total             3846
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4467.cif
_cod_data_source_block           I
_cod_original_cell_volume        1685.4(9)
_cod_database_code               1571500
_shelx_estimated_absorpt_t_min   0.725
_shelx_estimated_absorpt_t_max   0.832
_shelx_hkl_checksum              41909
_shelx_res_checksum              2416