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#$Date: 2023-03-01 11:37:47 +0200 (Wed, 01 Mar 2023) $
#$Revision: 281208 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/67/8106794.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
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data_8106794
loop_
_publ_author_name
'Ge, Chunhua'
'Liu, Juanjuan'
'Xü, Zhe'
'Zhang, Yang'
'Zhang, Xiangdong'
_publ_section_title
;
 Crystal structure of
 (E)-4-nitro-2-(((3-(tetrahydro-8λ4-[1,3,2]oxazaborolo[2,3-b][1,3,2]oxaborol-8-yl)phenyl)imino)methyl)phenol
 -- water (1/2), C17H18BN3O5·2H2O
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              89
_journal_page_last               91
_journal_paper_doi               10.1515/ncrs-2015-0046
_journal_volume                  231
_journal_year                    2016
_chemical_formula_moiety         'C17H18BN3O5, 2(H2O)'
_chemical_formula_sum            'C17 H22 B N3 O7'
_chemical_formula_weight         391.19
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.5516(19)
_cell_length_b                   4.8474(5)
_cell_length_c                   19.3396(19)
_cell_measurement_reflns_used    75
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      22.53
_cell_measurement_theta_min      2.32
_cell_volume                     1832.9(3)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL-97, and WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      190(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0519
_diffrn_reflns_av_sigmaI/netI    0.0589
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            10882
_diffrn_reflns_theta_full        26.06
_diffrn_reflns_theta_max         26.06
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    0.110
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_correction_T_min  0.950
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.399
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.048
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.2(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         3487
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0550
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0402P)²+0.0548P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1003
_refine_ls_wR_factor_ref         0.1065
_reflns_number_gt                2952
_reflns_number_total             3487
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_ncrs-2015-0046_suppl.cif
_cod_data_source_block           1
_cod_original_sg_symbol_Hall     P2c-2ac
_cod_original_sg_symbol_H-M      Pca21
_cod_database_code               8106794
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O2W O 0.46884(16) 0.8180(6) 0.04957(14) 0.0434(7) Uani 1 1 d . . .
O1W O 0.03787(13) 0.6918(5) 0.07021(14) 0.0384(6) Uani 1 1 d . . .
O4 O 0.02652(10) 0.5737(4) 0.20807(10) 0.0253(5) Uani 1 1 d . . .
N2 N 0.24062(13) -0.1091(5) 0.13642(12) 0.0234(6) Uani 1 1 d . . .
O5 O 0.06722(11) 0.7078(4) 0.32176(10) 0.0260(5) Uani 1 1 d . . .
O1 O 0.34160(11) -0.3903(5) 0.09035(12) 0.0323(5) Uani 1 1 d . . .
H1 H 0.3206 -0.2802 0.1145 0.048 Uiso 1 1 calc R . .
C4 C 0.20881(17) -0.7904(6) -0.03829(15) 0.0258(7) Uani 1 1 d . . .
C1 C 0.29981(16) -0.5173(6) 0.05103(15) 0.0241(7) Uani 1 1 d . . .
O2 O 0.18497(13) -1.1257(5) -0.11924(12) 0.0471(7) Uani 1 1 d . . .
C9 C 0.27833(16) 0.2110(6) 0.22081(16) 0.0265(7) Uani 1 1 d . . .
H9 H 0.3225 0.1499 0.2116 0.032 Uiso 1 1 calc R . .
C6 C 0.22774(15) -0.4498(6) 0.04931(15) 0.0217(7) Uani 1 1 d . . .
N3 N 0.02219(14) 0.2509(5) 0.30382(14) 0.0278(6) Uani 1 1 d . . .
C7 C 0.20070(16) -0.2425(6) 0.09406(15) 0.0244(7) Uani 1 1 d . . .
H7 H 0.1542 -0.2022 0.0930 0.029 Uiso 1 1 calc R . .
N1 N 0.16292(16) -0.9324(5) -0.08553(14) 0.0333(7) Uani 1 1 d . . .
O3 O 0.10381(14) -0.8491(5) -0.09065(15) 0.0542(8) Uani 1 1 d . . .
C11 C 0.20115(16) 0.5033(6) 0.28223(15) 0.0263(7) Uani 1 1 d . . .
H11 H 0.1942 0.6409 0.3150 0.032 Uiso 1 1 calc R . .
C14 C -0.04228(17) 0.5058(6) 0.22441(18) 0.0299(7) Uani 1 1 d . . .
H14A H -0.0701 0.4991 0.1829 0.036 Uiso 1 1 calc R . .
H14B H -0.0617 0.6399 0.2560 0.036 Uiso 1 1 calc R . .
C13 C 0.15675(16) 0.1885(6) 0.19873(15) 0.0220(7) Uani 1 1 d . . .
H13 H 0.1203 0.1111 0.1747 0.026 Uiso 1 1 calc R . .
C3 C 0.27806(17) -0.8680(6) -0.03681(16) 0.0282(7) Uani 1 1 d . . .
H3 H 0.2940 -1.0081 -0.0655 0.034 Uiso 1 1 calc R . .
C2 C 0.32175(16) -0.7355(6) 0.00708(15) 0.0268(7) Uani 1 1 d . . .
H2A H 0.3674 -0.7896 0.0083 0.032 Uiso 1 1 calc R . .
C12 C 0.14462(16) 0.3945(5) 0.24773(14) 0.0213(7) Uani 1 1 d . . .
C5 C 0.18354(17) -0.5873(6) 0.00405(15) 0.0248(7) Uani 1 1 d . . .
H5 H 0.1374 -0.5414 0.0027 0.030 Uiso 1 1 calc R . .
C10 C 0.26701(17) 0.4146(6) 0.26957(17) 0.0298(7) Uani 1 1 d . . .
H10 H 0.3035 0.4911 0.2937 0.036 Uiso 1 1 calc R . .
C8 C 0.22289(16) 0.0992(6) 0.18585(14) 0.0216(7) Uani 1 1 d . . .
C17 C 0.00688(19) 0.3546(6) 0.37493(17) 0.0387(9) Uani 1 1 d . . .
H17A H 0.0115 0.2082 0.4088 0.046 Uiso 1 1 calc R . .
H17B H -0.0391 0.4291 0.3774 0.046 Uiso 1 1 calc R . .
C15 C -0.03808(18) 0.2247(6) 0.25791(19) 0.0360(9) Uani 1 1 d . . .
H15A H -0.0791 0.1844 0.2842 0.043 Uiso 1 1 calc R . .
H15B H -0.0312 0.0811 0.2237 0.043 Uiso 1 1 calc R . .
B1 B 0.06897(19) 0.4988(6) 0.26723(18) 0.0226(8) Uani 1 1 d . . .
C16 C 0.05924(19) 0.5767(7) 0.38684(16) 0.0369(9) Uani 1 1 d . . .
H16A H 0.0434 0.7070 0.4214 0.044 Uiso 1 1 calc R . .
H16B H 0.1022 0.4977 0.4022 0.044 Uiso 1 1 calc R . .
H2WB H 0.427(2) 0.753(8) 0.056(2) 0.057(13) Uiso 1 1 d . . .
H2WA H 0.490(3) 0.663(10) 0.047(3) 0.081(17) Uiso 1 1 d . . .
H1WB H 0.011(2) 0.850(8) 0.065(2) 0.058(12) Uiso 1 1 d . . .
H1WA H 0.042(2) 0.671(8) 0.114(2) 0.054(13) Uiso 1 1 d . . .
H1A H 0.0426(16) 0.083(7) 0.3058(17) 0.039(10) Uiso 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
H2WB O2W H2WA 99(4) . .
H1WB O1W H1WA 105(4) . .
C14 O4 B1 107.8(2) . .
C7 N2 C8 128.6(3) . .
C16 O5 B1 109.4(2) . .
C1 O1 H1 109.5 . .
C5 C4 C3 121.8(3) . .
C5 C4 N1 119.5(3) . .
C3 C4 N1 118.7(3) . .
O1 C1 C2 121.5(3) . .
O1 C1 C6 121.9(3) . .
C2 C1 C6 116.6(3) . .
C10 C9 C8 119.1(3) . .
C10 C9 H9 120.5 . .
C8 C9 H9 120.5 . .
C5 C6 C7 119.1(3) . .
C5 C6 C1 120.6(3) . .
C7 C6 C1 120.4(3) . .
C15 N3 C17 114.9(3) . .
C15 N3 B1 104.1(2) . .
C17 N3 B1 104.9(2) . .
C15 N3 H1A 107(2) . .
C17 N3 H1A 111(2) . .
B1 N3 H1A 115(2) . .
N2 C7 C6 120.6(3) . .
N2 C7 H7 119.7 . .
C6 C7 H7 119.7 . .
O2 N1 O3 122.8(3) . .
O2 N1 C4 118.8(3) . .
O3 N1 C4 118.4(3) . .
C10 C11 C12 122.5(3) . .
C10 C11 H11 118.8 . .
C12 C11 H11 118.8 . .
O4 C14 C15 104.7(3) . .
O4 C14 H14A 110.8 . .
C15 C14 H14A 110.8 . .
O4 C14 H14B 110.8 . .
C15 C14 H14B 110.8 . .
H14A C14 H14B 108.9 . .
C8 C13 C12 120.2(3) . .
C8 C13 H13 119.9 . .
C12 C13 H13 119.9 . .
C2 C3 C4 119.3(3) . .
C2 C3 H3 120.3 . .
C4 C3 H3 120.3 . .
C3 C2 C1 122.2(3) . .
C3 C2 H2A 118.9 . .
C1 C2 H2A 118.9 . .
C11 C12 C13 117.4(3) . .
C11 C12 B1 119.9(3) . .
C13 C12 B1 122.7(3) . .
C4 C5 C6 119.5(3) . .
C4 C5 H5 120.2 . .
C6 C5 H5 120.2 . .
C11 C10 C9 119.5(3) . .
C11 C10 H10 120.2 . .
C9 C10 H10 120.2 . .
C13 C8 C9 121.3(3) . .
C13 C8 N2 124.4(3) . .
C9 C8 N2 114.3(3) . .
N3 C17 C16 104.2(3) . .
N3 C17 H17A 110.9 . .
C16 C17 H17A 110.9 . .
N3 C17 H17B 110.9 . .
C16 C17 H17B 110.9 . .
H17A C17 H17B 108.9 . .
N3 C15 C14 102.9(3) . .
N3 C15 H15A 111.2 . .
C14 C15 H15A 111.2 . .
N3 C15 H15B 111.2 . .
C14 C15 H15B 111.2 . .
H15A C15 H15B 109.1 . .
O4 B1 O5 112.3(2) . .
O4 B1 C12 114.7(3) . .
O5 B1 C12 114.1(3) . .
O4 B1 N3 101.5(2) . .
O5 B1 N3 100.4(2) . .
C12 B1 N3 112.2(2) . .
O5 C16 C17 105.1(3) . .
O5 C16 H16A 110.7 . .
C17 C16 H16A 110.7 . .
O5 C16 H16B 110.7 . .
C17 C16 H16B 110.7 . .
H16A C16 H16B 108.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O2W H2WB 0.89(5) .
O2W H2WA 0.86(5) .
O1W H1WB 0.93(4) .
O1W H1WA 0.86(4) .
O4 C14 1.421(4) .
O4 B1 1.459(4) .
N2 C7 1.303(4) .
N2 C8 1.433(3) .
O5 C16 1.419(4) .
O5 B1 1.463(4) .
O1 C1 1.275(4) .
O1 H1 0.8200 .
C4 C5 1.373(4) .
C4 C3 1.405(4) .
C4 N1 1.454(4) .
C1 C2 1.423(4) .
C1 C6 1.447(4) .
O2 N1 1.220(3) .
C9 C10 1.383(4) .
C9 C8 1.388(4) .
C9 H9 0.9300 .
C6 C5 1.399(4) .
C6 C7 1.428(4) .
N3 C15 1.481(4) .
N3 C17 1.494(4) .
N3 B1 1.668(4) .
N3 H1A 0.91(3) .
C7 H7 0.9300 .
N1 O3 1.228(3) .
C11 C10 1.379(4) .
C11 C12 1.395(4) .
C11 H11 0.9300 .
C14 C15 1.511(4) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C13 C8 1.386(4) .
C13 C12 1.397(4) .
C13 H13 0.9300 .
C3 C2 1.365(4) .
C3 H3 0.9300 .
C2 H2A 0.9300 .
C12 B1 1.608(5) .
C5 H5 0.9300 .
C10 H10 0.9300 .
C17 C16 1.503(5) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
