#------------------------------------------------------------------------------
#$Date: 2025-08-22 01:24:23 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301857 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/25/7112529.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_7112529
loop_
_publ_author_name
'Chen, Shuo-ping'
'Hu, Le'
'Zhang, Yu-qin'
'Deng, Pu'
'Li, Cong'
'Chen, Xi'
'Yuan, Liang-jie'
_publ_section_title
;
 (AEDPH3)·(BtaH): a novel supramolecular plaster with formaldehyde
 adsorption and formaldehyde/ultraviolet ray-induced luminescence
 switching performance.
;
_journal_issue                   4
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              552
_journal_page_last               554
_journal_paper_doi               10.1039/c1cc16415e
_journal_volume                  48
_journal_year                    2012
_chemical_formula_sum            'C8 H14 N4 O6 P2'
_chemical_formula_weight         324.17
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.059(4)
_cell_angle_beta                 95.706(4)
_cell_angle_gamma                99.278(4)
_cell_formula_units_Z            2
_cell_length_a                   5.4483(15)
_cell_length_b                   9.366(3)
_cell_length_c                   12.918(4)
_cell_measurement_reflns_used    1783
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      0.00
_cell_measurement_theta_min      0.00
_cell_volume                     644.8(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0235
_diffrn_reflns_av_sigmaI/netI    0.0408
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3638
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    0.370
_exptl_absorpt_correction_T_max  0.9569
_exptl_absorpt_correction_T_min  0.9263
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             336
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.871
_refine_diff_density_min         -0.582
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2465
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0674
_refine_ls_R_factor_gt           0.0580
_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)+(0.1341P)²+0.0522P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1642
_refine_ls_wR_factor_ref         0.1753
_reflns_number_gt                2042
_reflns_number_total             2465
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc16415e.txt
_cod_data_source_block           100402csp_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7112529
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
C1 C 0.3619(5) 0.7465(3) 0.3738(2) 0.0235(6) Uani 1 1 d .
C2 C 0.2463(6) 0.5973(3) 0.3164(2) 0.0335(7) Uani 1 1 d .
H2A H 0.1418 0.5427 0.3604 0.050 Uiso 1 1 calc R
H2B H 0.3776 0.5454 0.2998 0.050 Uiso 1 1 calc R
H2C H 0.1477 0.6109 0.2532 0.050 Uiso 1 1 calc R
C3 C -0.0891(7) 0.8158(4) 0.8876(2) 0.0379(8) Uani 1 1 d .
C4 C -0.0296(6) 0.7530(3) 0.9797(2) 0.0328(7) Uani 1 1 d .
C5 C 0.1479(7) 0.6598(3) 0.9867(3) 0.0411(8) Uani 1 1 d .
H5 H 0.1936 0.6207 1.0485 0.049 Uiso 1 1 calc R
C6 C 0.2493(7) 0.6304(4) 0.8961(3) 0.0508(9) Uani 1 1 d .
H6 H 0.3650 0.5675 0.8965 0.061 Uiso 1 1 calc R
C7 C 0.1866(8) 0.6906(5) 0.8034(3) 0.0587(11) Uani 1 1 d .
H7 H 0.2614 0.6660 0.7445 0.070 Uiso 1 1 calc R
C8 C 0.0177(8) 0.7851(4) 0.7961(3) 0.0510(10) Uani 1 1 d .
H8 H -0.0227 0.8260 0.7344 0.061 Uiso 1 1 calc R
H2 H -0.311(8) 0.963(3) 0.871(3) 0.055(12) Uiso 1 1 d D
H4 H -0.170(7) 0.797(4) 1.1151(10) 0.038(9) Uiso 1 1 d D
H9 H 0.618(7) 1.053(3) 0.376(3) 0.051(12) Uiso 1 1 d D
H10 H 0.298(9) 0.5517(18) 0.537(3) 0.072(15) Uiso 1 1 d D
N1 N 0.1483(4) 0.8240(3) 0.39907(18) 0.0265(5) Uani 1 1 d .
H1A H 0.0465 0.8257 0.3410 0.040 Uiso 1 1 calc R
H1B H 0.2095 0.9145 0.4255 0.040 Uiso 1 1 calc R
H1C H 0.0636 0.7771 0.4455 0.040 Uiso 1 1 calc R
N2 N -0.2540(6) 0.9054(3) 0.9121(2) 0.0408(7) Uani 1 1 d D
N3 N -0.3008(5) 0.9011(3) 1.0091(2) 0.0398(7) Uani 1 1 d .
N4 N -0.1690(5) 0.8081(3) 1.0501(2) 0.0337(6) Uani 1 1 d D
O1 O 0.6154(4) 0.8713(2) 0.55942(16) 0.0337(5) Uani 1 1 d .
O2 O 0.3403(4) 0.6348(2) 0.55898(16) 0.0284(5) Uani 1 1 d D
O3 O 0.7476(4) 0.6450(2) 0.47561(16) 0.0291(5) Uani 1 1 d .
O4 O 0.7278(4) 0.7734(2) 0.24171(16) 0.0343(5) Uani 1 1 d .
O5 O 0.3403(4) 0.8938(2) 0.20573(16) 0.0353(5) Uani 1 1 d .
O6 O 0.6910(4) 0.9939(2) 0.35053(18) 0.0366(5) Uani 1 1 d D
P1 P 0.54109(13) 0.72566(7) 0.49971(5) 0.0235(3) Uani 1 1 d .
P2 P 0.53891(13) 0.85666(8) 0.28309(5) 0.0259(3) Uani 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'
P P 0.1023 0.0942 '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
N1 C1 C2 107.6(2)
N1 C1 P1 107.00(17)
C2 C1 P1 111.02(19)
N1 C1 P2 106.66(16)
C2 C1 P2 108.77(19)
P1 C1 P2 115.43(15)
C1 C2 H2A 109.5
C1 C2 H2B 109.5
H2A C2 H2B 109.5
C1 C2 H2C 109.5
H2A C2 H2C 109.5
H2B C2 H2C 109.5
N2 C3 C4 105.1(3)
N2 C3 C8 132.9(3)
C4 C3 C8 122.0(4)
N4 C4 C3 104.8(3)
N4 C4 C5 133.4(3)
C3 C4 C5 121.7(3)
C6 C5 C4 115.4(3)
C6 C5 H5 122.3
C4 C5 H5 122.3
C5 C6 C7 123.0(4)
C5 C6 H6 118.5
C7 C6 H6 118.5
C8 C7 C6 122.2(3)
C8 C7 H7 118.9
C6 C7 H7 118.9
C7 C8 C3 115.6(4)
C7 C8 H8 122.2
C3 C8 H8 122.2
C1 N1 H1A 109.5
C1 N1 H1B 109.5
H1A N1 H1B 109.5
C1 N1 H1C 109.5
H1A N1 H1C 109.5
H1B N1 H1C 109.5
N3 N2 C3 111.9(3)
N3 N2 H2 123(3)
C3 N2 H2 125(3)
N2 N3 N4 106.4(3)
N3 N4 C4 111.7(3)
N3 N4 H4 118(2)
C4 N4 H4 130(2)
P1 O2 H10 115(4)
P2 O6 H9 119(3)
O1 P1 O3 117.01(12)
O1 P1 O2 107.14(12)
O3 P1 O2 112.55(11)
O1 P1 C1 108.87(12)
O3 P1 C1 107.31(12)
O2 P1 C1 103.00(13)
O5 P2 O4 117.51(12)
O5 P2 O6 112.49(13)
O4 P2 O6 106.60(13)
O5 P2 C1 104.23(13)
O4 P2 C1 109.04(12)
O6 P2 C1 106.43(12)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C1 N1 1.517(3)
C1 C2 1.542(4)
C1 P1 1.851(3)
C1 P2 1.856(3)
C2 H2A 0.9600
C2 H2B 0.9600
C2 H2C 0.9600
C3 N2 1.369(4)
C3 C4 1.396(4)
C3 C8 1.400(5)
C4 N4 1.366(4)
C4 C5 1.404(5)
C5 C6 1.372(5)
C5 H5 0.9300
C6 C7 1.394(6)
C6 H6 0.9300
C7 C8 1.377(6)
C7 H7 0.9300
C8 H8 0.9300
N1 H1A 0.8900
N1 H1B 0.8900
N1 H1C 0.8900
N2 N3 1.306(4)
N2 H2 0.849(10)
N3 N4 1.322(4)
N4 H4 0.853(10)
O1 P1 1.493(2)
O2 P1 1.570(2)
O2 H10 0.798(10)
O3 P1 1.498(2)
O4 P2 1.504(2)
O5 P2 1.498(2)
O6 P2 1.566(2)
O6 H9 0.801(10)
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
N1 H1C O3 0.89 2.04 2.835(3) 148.1 1_455
N1 H1B O1 0.89 2.07 2.925(3) 162.1 2_676
N1 H1A O4 0.89 2.02 2.862(3) 156.6 1_455
O2 H10 O3 0.798(10) 1.812(17) 2.585(3) 163(5) 2_666
O6 H9 O1 0.801(10) 1.800(18) 2.567(3) 160(4) 2_676
N4 H4 O4 0.853(10) 1.796(15) 2.623(3) 163(4) 1_456
N2 H2 O5 0.849(10) 1.748(16) 2.574(3) 164(4) 2_576
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
N2 C3 C4 N4 1.4(3)
C8 C3 C4 N4 -179.8(3)
N2 C3 C4 C5 -176.3(3)
C8 C3 C4 C5 2.4(5)
N4 C4 C5 C6 -179.7(3)
C3 C4 C5 C6 -2.7(5)
C4 C5 C6 C7 1.4(5)
C5 C6 C7 C8 0.3(6)
C6 C7 C8 C3 -0.7(5)
N2 C3 C8 C7 177.7(3)
C4 C3 C8 C7 -0.7(5)
C4 C3 N2 N3 -0.7(3)
C8 C3 N2 N3 -179.2(4)
C3 N2 N3 N4 -0.4(3)
N2 N3 N4 C4 1.4(4)
C3 C4 N4 N3 -1.8(4)
C5 C4 N4 N3 175.6(3)
N1 C1 P1 O1 -54.25(19)
C2 C1 P1 O1 -171.37(19)
P2 C1 P1 O1 64.26(17)
N1 C1 P1 O3 178.21(15)
C2 C1 P1 O3 61.1(2)
P2 C1 P1 O3 -63.28(17)
N1 C1 P1 O2 59.24(18)
C2 C1 P1 O2 -57.9(2)
P2 C1 P1 O2 177.75(13)
N1 C1 P2 O5 -44.72(19)
C2 C1 P2 O5 71.1(2)
P1 C1 P2 O5 -163.42(14)
N1 C1 P2 O4 -171.00(16)
C2 C1 P2 O4 -55.2(2)
P1 C1 P2 O4 70.30(18)
N1 C1 P2 O6 74.37(19)
C2 C1 P2 O6 -169.86(19)
P1 C1 P2 O6 -44.33(18)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139184501
