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#$Date: 2024-01-06 10:40:40 +0200 (Sat, 06 Jan 2024) $
#$Revision: 288828 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/28/7062809.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.
#
data_7062809
loop_
_publ_author_name
'Zhang, Weidong'
'Zhou, Juanfang'
'Zhang, Chao'
'Liu, Xinliang'
_publ_section_title
;
 Aggregation-induced emission and reversible mechanoresponsive behavior of
 boryl substituted phenothiazine
;
_journal_issue                   44
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              20510
_journal_page_last               20516
_journal_paper_doi               10.1039/D3NJ04283A
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'C8 H6 N2 O7'
_chemical_formula_sum            'C8 H6 N2 O7'
_chemical_formula_weight         242.15
_chemical_name_systematic
;
'2,4-dihydroxy-3,5-dinitrophenon'
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/cc6jv2m
_audit_creation_method           SHELXL-97
_audit_update_record
;
2002-10-04 deposited with the CCDC.	2023-10-16 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 108.00(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.7200(19)
_cell_length_b                   9.6800(19)
_cell_length_c                   10.800(2)
_cell_measurement_reflns_used    500
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      2
_cell_volume                     966.4(4)
_computing_cell_refinement       CrysAlisRED
_computing_data_collection       CrysAlisCCD
_computing_data_reduction        CrysAlisRED
_computing_molecular_graphics    Diamond
_computing_publication_material  Shelstl
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  Kuma4CCD
_diffrn_measurement_method       'omega scan'
_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  0.0506
_diffrn_reflns_av_sigmaI/netI    0.0253
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            12091
_diffrn_reflns_theta_full        22.49
_diffrn_reflns_theta_max         22.49
_diffrn_reflns_theta_min         3.39
_diffrn_standards_decay_%        '2 %'
_diffrn_standards_interval_count '50 frames'
_diffrn_standards_interval_time  '350 sec'
_diffrn_standards_number         '1 frame'
_exptl_absorpt_coefficient_mu    0.150
_exptl_crystal_density_diffrn    1.664
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             496
_refine_diff_density_max         0.198
_refine_diff_density_min         -0.208
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       0.004(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     179
_refine_ls_number_reflns         1264
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.145
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0477
_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/[σ²(Fo²)+(0.0693P)²+0.2924P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1196
_refine_ls_wR_factor_ref         0.1338
_reflns_number_gt                1000
_reflns_number_total             1264
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d3nj04283a2.cif
_cod_data_source_block           22a
_cod_depositor_comments
'Adding full bibliography for 7062809--7062811.cif.'
_cod_original_cell_volume        966.4(3)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7062809
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, 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
O1 O 0.1602(3) 0.3824(2) 0.0869(2) 0.0543(8) Uani 1 1 d . . .
O2 O 0.1211(2) 0.1334(3) 0.0097(2) 0.0476(7) Uani 1 1 d . . .
O3 O 0.4962(3) -0.1829(2) 0.1558(3) 0.0577(8) Uani 1 1 d . . .
O4 O 0.1811(3) -0.1293(3) -0.1030(3) 0.0636(8) Uani 1 1 d . . .
O5 O 0.1817(3) -0.2148(3) 0.0815(2) 0.0558(8) Uani 1 1 d . . .
O6 O 0.7390(3) -0.0869(3) 0.3043(3) 0.0668(9) Uani 1 1 d . . .
O7 O 0.7676(2) 0.1298(3) 0.3528(2) 0.0490(7) Uani 1 1 d . . .
N1 N 0.2201(3) -0.1294(3) 0.0161(3) 0.0400(7) Uani 1 1 d . . .
N2 N 0.6930(3) 0.0336(3) 0.2968(3) 0.0442(8) Uani 1 1 d . . .
C1 C 0.3517(3) 0.2233(3) 0.1395(3) 0.0339(8) Uani 1 1 d . . .
C2 C 0.2605(3) 0.1145(3) 0.0754(3) 0.0340(8) Uani 1 1 d . . .
C3 C 0.3159(3) -0.0182(3) 0.0829(3) 0.0337(8) Uani 1 1 d . . .
C4 C 0.4570(3) -0.0513(3) 0.1549(3) 0.0372(8) Uani 1 1 d . . .
C5 C 0.5451(3) 0.0583(3) 0.2182(3) 0.0338(8) Uani 1 1 d . . .
C6 C 0.4929(4) 0.1924(3) 0.2087(3) 0.0363(8) Uani 1 1 d . . .
C7 C 0.2926(4) 0.3648(3) 0.1334(3) 0.0386(9) Uani 1 1 d . . .
C8 C 0.3901(5) 0.4839(4) 0.1802(5) 0.0534(11) Uani 1 1 d . . .
H6 H 0.558(3) 0.261(3) 0.258(3) 0.034(8) Uiso 1 1 d . . .
H81 H 0.340(5) 0.562(5) 0.171(4) 0.093(16) Uiso 1 1 d . . .
H82 H 0.459(5) 0.474(4) 0.274(5) 0.090(14) Uiso 1 1 d . . .
H83 H 0.467(5) 0.486(4) 0.137(4) 0.080(14) Uiso 1 1 d . . .
H2O H 0.101(4) 0.220(4) 0.021(3) 0.062(13) Uiso 1 1 d . . .
H3O H 0.582(5) -0.191(5) 0.204(4) 0.091(17) 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'
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_
_citation_id
_citation_doi
_citation_year
1 10.1016/j.molstruc.2005.12.036 2006
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
_geom_angle_publ_flag
C2 O2 H2O 107(3) . . ?
C4 O3 H3O 108(3) . . ?
O5 N1 O4 124.0(3) . . ?
O5 N1 C3 118.5(3) . . ?
O4 N1 C3 117.5(3) . . ?
O7 N2 O6 122.5(3) . . ?
O7 N2 C5 119.7(3) . . ?
O6 N2 C5 117.7(3) . . ?
C6 C1 C2 118.2(3) . . ?
C6 C1 C7 122.2(3) . . ?
C2 C1 C7 119.5(3) . . ?
O2 C2 C3 118.1(3) . . ?
O2 C2 C1 122.6(3) . . ?
C3 C2 C1 119.3(3) . . ?
C2 C3 C4 123.0(3) . . ?
C2 C3 N1 118.6(3) . . ?
C4 C3 N1 118.4(3) . . ?
O3 C4 C3 117.2(3) . . ?
O3 C4 C5 126.3(3) . . ?
C3 C4 C5 116.5(3) . . ?
C6 C5 C4 121.2(3) . . ?
C6 C5 N2 118.3(3) . . ?
C4 C5 N2 120.5(3) . . ?
C1 C6 C5 121.6(3) . . ?
C1 C6 H6 121.8(17) . . ?
C5 C6 H6 116.4(17) . . ?
O1 C7 C1 119.1(3) . . ?
O1 C7 C8 120.4(3) . . ?
C1 C7 C8 120.5(3) . . ?
C7 C8 H81 111(3) . . ?
C7 C8 H82 114(2) . . ?
H81 C8 H82 111(4) . . ?
C7 C8 H83 110(2) . . ?
H81 C8 H83 114(4) . . ?
H82 C8 H83 96(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C7 1.241(4) . ?
O2 C2 1.334(4) . ?
O2 H2O 0.88(4) . ?
O3 C4 1.328(4) . ?
O3 H3O 0.84(5) . ?
O4 N1 1.223(3) . ?
O5 N1 1.218(3) . ?
O6 N2 1.243(4) . ?
O7 N2 1.219(3) . ?
N1 C3 1.460(4) . ?
N2 C5 1.446(4) . ?
C1 C6 1.377(4) . ?
C1 C2 1.412(4) . ?
C1 C7 1.479(4) . ?
C2 C3 1.385(4) . ?
C3 C4 1.389(4) . ?
C4 C5 1.402(4) . ?
C5 C6 1.386(4) . ?
C6 H6 0.96(3) . ?
C7 C8 1.478(5) . ?
C8 H81 0.89(5) . ?
C8 H82 1.03(5) . ?
C8 H83 1.00(5) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O2 H2O O1 0.88(4) 1.75(4) 2.541(4) 149(4) .
O3 H3O O6 0.84(5) 1.87(5) 2.582(4) 142(5) .
O3 H3O O7 0.84(5) 2.47(5) 2.949(3) 117(4) 2_645
O3 H3O N2 0.84(5) 2.49(5) 2.928(4) 113(4) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 O2 177.7(3) . . . . ?
C7 C1 C2 O2 -0.7(5) . . . . ?
C6 C1 C2 C3 -0.8(4) . . . . ?
C7 C1 C2 C3 -179.2(3) . . . . ?
O2 C2 C3 C4 -176.1(3) . . . . ?
C1 C2 C3 C4 2.4(5) . . . . ?
O2 C2 C3 N1 1.4(4) . . . . ?
C1 C2 C3 N1 180.0(3) . . . . ?
O5 N1 C3 C2 -109.0(3) . . . . ?
O4 N1 C3 C2 69.7(4) . . . . ?
O5 N1 C3 C4 68.7(4) . . . . ?
O4 N1 C3 C4 -112.7(3) . . . . ?
C2 C3 C4 O3 178.9(3) . . . . ?
N1 C3 C4 O3 1.4(4) . . . . ?
C2 C3 C4 C5 -2.0(5) . . . . ?
N1 C3 C4 C5 -179.5(3) . . . . ?
O3 C4 C5 C6 179.0(3) . . . . ?
C3 C4 C5 C6 0.0(5) . . . . ?
O3 C4 C5 N2 -1.8(5) . . . . ?
C3 C4 C5 N2 179.2(3) . . . . ?
O7 N2 C5 C6 0.2(4) . . . . ?
O6 N2 C5 C6 -179.7(3) . . . . ?
O7 N2 C5 C4 -179.0(3) . . . . ?
O6 N2 C5 C4 1.1(5) . . . . ?
C2 C1 C6 C5 -1.1(5) . . . . ?
C7 C1 C6 C5 177.2(3) . . . . ?
C4 C5 C6 C1 1.6(5) . . . . ?
N2 C5 C6 C1 -177.7(3) . . . . ?
C6 C1 C7 O1 -168.9(3) . . . . ?
C2 C1 C7 O1 9.4(5) . . . . ?
C6 C1 C7 C8 12.0(5) . . . . ?
C2 C1 C7 C8 -169.7(3) . . . . ?
