#------------------------------------------------------------------------------
#$Date: 2016-03-26 12:54:03 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180239 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/25/7112528.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_7112528
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            'C2 H9 N O6 P2'
_chemical_formula_weight         205.04
_chemical_name_systematic
;
?
;
_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                82.368(2)
_cell_angle_beta                 82.198(2)
_cell_angle_gamma                78.166(8)
_cell_formula_units_Z            2
_cell_length_a                   5.5780(4)
_cell_length_b                   5.9177(4)
_cell_length_c                   11.3992(12)
_cell_measurement_reflns_used    3176
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      29.65
_cell_measurement_theta_min      2.32
_cell_volume                     362.72(5)
_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 0.968
_diffrn_measured_fraction_theta_max 0.968
_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  0.0121
_diffrn_reflns_av_sigmaI/netI    0.0179
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            1930
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         3.54
_exptl_absorpt_coefficient_mu    0.586
_exptl_absorpt_correction_T_max  0.9069
_exptl_absorpt_correction_T_min  0.8123
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.877
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             212
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.362
_refine_diff_density_min         -0.433
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       0.107(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         1307
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0323
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0427P)²+0.4537P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0870
_refine_ls_wR_factor_ref         0.0878
_reflns_number_gt                1248
_reflns_number_total             1307
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc16415e.txt
_cod_data_source_block           61227csp3_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_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               7112528
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 0.3029(4) 0.8557(4) 0.75611(18) 0.0178(4) Uani 1 1 d .
C2 C 0.3924(4) 0.6698(4) 0.8560(2) 0.0247(5) Uani 1 1 d .
H5A H 0.4314 0.7431 0.9193 0.037 Uiso 1 1 calc R
H5B H 0.5368 0.5667 0.8253 0.037 Uiso 1 1 calc R
H5C H 0.2649 0.5831 0.8858 0.037 Uiso 1 1 calc R
H1 H 0.063(5) 0.950(9) 0.516(5) 0.042(19) Uiso 0.50 1 d PD
H2 H -0.024(5) 0.511(2) 0.687(2) 0.027(7) Uiso 1 1 d D
H3 H 0.477(13) 0.573(10) 0.540(2) 0.05(2) Uiso 0.50 1 d PD
H6 H 0.163(6) 1.137(5) 0.9704(12) 0.037(8) Uiso 1 1 d D
N1 N 0.5128(3) 0.9814(4) 0.70692(17) 0.0253(5) Uani 1 1 d .
H6A H 0.6367 0.8829 0.6727 0.038 Uiso 1 1 calc R
H6B H 0.5642 1.0366 0.7660 0.038 Uiso 1 1 calc R
H6C H 0.4604 1.0983 0.6532 0.038 Uiso 1 1 calc R
O1 O 0.2091(3) 0.9133(4) 0.52673(15) 0.0353(5) Uani 1 1 d D
O2 O -0.0266(3) 0.6569(3) 0.67308(14) 0.0226(4) Uani 1 1 d D
O3 O 0.4272(3) 0.5201(4) 0.60947(16) 0.0417(5) Uani 1 1 d D
O4 O -0.0444(4) 1.2390(3) 0.7150(2) 0.0452(6) Uani 1 1 d .
O5 O -0.1477(3) 0.9510(3) 0.88548(16) 0.0330(4) Uani 1 1 d .
O6 O 0.1736(3) 1.1951(3) 0.89815(16) 0.0299(4) Uani 1 1 d D
P1 P 0.22063(10) 0.72681(11) 0.63241(5) 0.0241(2) Uani 1 1 d D
P2 P 0.04958(10) 1.07270(9) 0.81870(5) 0.0206(2) Uani 1 1 d .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.0145(10) 0.0233(10) 0.0161(10) -0.0002(8) -0.0020(8) -0.0061(8)
C2 0.0282(12) 0.0229(11) 0.0230(11) 0.0012(9) -0.0086(9) -0.0035(9)
N1 0.0173(9) 0.0379(11) 0.0223(10) 0.0022(8) -0.0026(8) -0.0118(8)
O1 0.0284(10) 0.0626(13) 0.0177(8) 0.0048(8) -0.0047(7) -0.0194(9)
O2 0.0175(8) 0.0211(8) 0.0297(8) -0.0059(6) -0.0031(6) -0.0028(6)
O3 0.0231(9) 0.0698(14) 0.0282(10) -0.0240(10) -0.0030(8) 0.0124(9)
O4 0.0591(13) 0.0205(9) 0.0623(13) 0.0023(8) -0.0418(11) -0.0036(8)
O5 0.0209(9) 0.0479(11) 0.0360(10) -0.0206(8) 0.0045(7) -0.0148(8)
O6 0.0331(9) 0.0289(9) 0.0334(10) -0.0092(7) -0.0076(8) -0.0131(7)
P1 0.0176(4) 0.0406(4) 0.0164(3) -0.0067(2) -0.0014(2) -0.0090(3)
P2 0.0190(3) 0.0186(3) 0.0261(4) -0.0048(2) -0.0065(2) -0.0039(2)
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'
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'
N N 0.0061 0.0033 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
N1 C1 C2 108.10(17)
N1 C1 P2 106.89(14)
C2 C1 P2 109.38(15)
N1 C1 P1 107.46(14)
C2 C1 P1 111.73(15)
P2 C1 P1 113.03(11)
C1 C2 H5A 109.5
C1 C2 H5B 109.5
H5A C2 H5B 109.5
C1 C2 H5C 109.5
H5A C2 H5C 109.5
H5B C2 H5C 109.5
C1 N1 H6A 109.5
C1 N1 H6B 109.5
H6A N1 H6B 109.5
C1 N1 H6C 109.5
H6A N1 H6C 109.5
H6B N1 H6C 109.5
P1 O1 H1 106(2)
P1 O2 H2 115.8(19)
P1 O3 H3 96(5)
P2 O6 H6 113(2)
O2 P1 O1 112.38(10)
O2 P1 O3 112.84(11)
O1 P1 O3 111.82(11)
O2 P1 C1 106.99(9)
O1 P1 C1 106.51(10)
O3 P1 C1 105.73(10)
O2 P1 H1 88.1(9)
O1 P1 H1 24.4(9)
O3 P1 H1 127.1(19)
C1 P1 H1 114(2)
O2 P1 H3 127(2)
O1 P1 H3 84.2(12)
O3 P1 H3 27.6(12)
C1 P1 H3 116(2)
H1 P1 H3 101(2)
O5 P2 O4 111.70(12)
O5 P2 O6 113.84(10)
O4 P2 O6 110.87(10)
O5 P2 C1 109.03(10)
O4 P2 C1 106.82(11)
O6 P2 C1 104.04(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C1 N1 1.518(3)
C1 C2 1.534(3)
C1 P2 1.838(2)
C1 P1 1.840(2)
C2 H5A 0.9600
C2 H5B 0.9600
C2 H5C 0.9600
N1 H6A 0.8900
N1 H6B 0.8900
N1 H6C 0.8900
O1 P1 1.5205(18)
O1 H1 0.82(2)
O2 P1 1.5156(16)
O2 H2 0.852(10)
O3 P1 1.5224(19)
O3 H3 0.846(10)
O4 P2 1.5129(19)
O5 P2 1.5037(18)
O6 P2 1.5403(17)
O6 H6 0.847(10)
P1 H1 1.91(2)
P1 H3 1.81(6)
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
O1 H1 O1 0.82(2) 1.668(18) 2.471(4) 165(4) 2_576
O2 H2 O4 0.852(10) 1.625(11) 2.476(2) 175(3) 1_545
O3 H3 O3 0.846(10) 1.84(4) 2.544(3) 140(6) 2_666
O6 H6 O5 0.847(10) 1.653(11) 2.498(3) 174(3) 2_577
N1 H6A O2 0.89 2.07 2.888(3) 152.4 1_655
N1 H6B O5 0.89 2.18 2.928(3) 140.7 1_655
N1 H6C O3 0.89 2.45 3.194(3) 141.0 1_565
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
N1 C1 P1 O2 -165.68(13)
C2 C1 P1 O2 75.90(16)
P2 C1 P1 O2 -47.99(13)
N1 C1 P1 O1 -45.29(16)
C2 C1 P1 O1 -163.71(15)
P2 C1 P1 O1 72.40(13)
N1 C1 P1 O3 73.81(17)
C2 C1 P1 O3 -44.61(18)
P2 C1 P1 O3 -168.50(12)
N1 C1 P2 O5 -171.26(13)
C2 C1 P2 O5 -54.45(17)
P1 C1 P2 O5 70.71(13)
N1 C1 P2 O4 67.88(15)
C2 C1 P2 O4 -175.32(14)
P1 C1 P2 O4 -50.15(14)
N1 C1 P2 O6 -49.47(15)
C2 C1 P2 O6 67.34(16)
P1 C1 P2 O6 -167.49(11)
