#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/82/7208234.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_7208234
loop_
_publ_author_name
'Li, Chao'
'Jiao, Cheng-Qi'
'Sun, Zhen-Gang'
'Chen, Kai'
'Wang, Cheng-Lin'
'Zhu, Yan-Yu'
'Zhu, Jiang'
'Zhao, Yan'
'Zheng, Ming-Jing'
'Sun, Shou-Hui'
'Chu, Wei'
'Tian, Hui'
_publ_section_title
;
 Synthesis, structures and surface photovoltage properties of four novel
 metal phosphonates with a 3D supramolecular structure
;
_journal_issue                   17
_journal_name_full               CrystEngComm
_journal_page_first              5479
_journal_paper_doi               10.1039/c2ce25249j
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C8 H11 N O10 P2 Zn1.5'
_chemical_formula_weight         441.17
_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                100.371(2)
_cell_angle_beta                 108.901(2)
_cell_angle_gamma                110.549(2)
_cell_formula_units_Z            2
_cell_length_a                   8.9851(11)
_cell_length_b                   9.0670(11)
_cell_length_c                   9.880(2)
_cell_measurement_reflns_used    1429
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.00
_cell_measurement_theta_min      2.31
_cell_volume                     672.71(18)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      295(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Smart Apex II CCD'
_diffrn_measurement_method       '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  0.0168
_diffrn_reflns_av_sigmaI/netI    0.0402
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3822
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.31
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.989
_exptl_absorpt_correction_T_max  0.8723
_exptl_absorpt_correction_T_min  0.7874
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.178
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             442
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.691
_refine_diff_density_min         -1.381
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         2720
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0417
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0641P)²+1.2382P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1144
_refine_ls_wR_factor_ref         0.1212
_reflns_number_gt                2257
_reflns_number_total             2720
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25249j.txt
_cod_data_source_block           szg173
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P-1 '
_cod_original_formula_sum        'C8 H11 N O10 P2 Zn1.50'
_cod_database_code               7208234
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
Zn1 Zn 1.25993(7) 1.23449(6) 0.52454(6) 0.01888(17) Uani 1 1 d .
Zn2 Zn 1.0000 1.0000 0.0000 0.0275(2) Uani 1 2 d S
P1 P 1.27652(14) 0.96371(14) 0.30230(12) 0.0164(3) Uani 1 1 d .
P2 P 0.91274(14) 0.89221(14) 0.26365(12) 0.0147(3) Uani 1 1 d .
O1 O 1.3940(4) 0.8754(4) 0.2874(4) 0.0248(7) Uani 1 1 d .
H1A H 1.4648 0.8893 0.3754 0.037 Uiso 1 1 d R
O2 O 1.2261(4) 1.0209(4) 0.1691(4) 0.0226(7) Uani 1 1 d .
O3 O 1.3724(4) 1.1011(4) 0.4567(3) 0.0204(7) Uani 1 1 d .
O4 O 1.0052(4) 1.0708(4) 0.3745(3) 0.0183(7) Uani 1 1 d .
O5 O 0.7574(4) 0.7798(4) 0.2885(3) 0.0188(7) Uani 1 1 d .
O6 O 0.8501(4) 0.8804(4) 0.0990(3) 0.0205(7) Uani 1 1 d .
O7 O 1.1199(4) 0.7807(4) 0.4461(4) 0.0225(7) Uani 1 1 d .
H7A H 1.0795 0.8281 0.4973 0.034 Uiso 1 1 d R
O8 O 1.2716(4) 1.3926(4) 0.4045(4) 0.0264(8) Uani 1 1 d .
O9 O 1.4674(5) 1.5636(4) 0.3414(4) 0.0287(8) Uani 1 1 d .
O10 O 1.0160(5) 1.2309(4) 0.1224(4) 0.0309(8) Uani 1 1 d .
H10B H 0.9208 1.2130 0.1315 0.037 Uiso 1 1 d R
H10A H 1.1009 1.2719 0.2097 0.046 Uiso 1 1 d R
N1 N 0.5488(5) 0.3231(5) -0.0031(5) 0.0305(10) Uani 1 1 d .
H1B H 0.4555 0.2885 -0.0918 0.037 Uiso 1 1 d R
C1 C 1.0767(6) 0.8085(6) 0.3016(5) 0.0174(9) Uani 1 1 d .
C2 C 1.0171(6) 0.6409(5) 0.1806(5) 0.0202(9) Uani 1 1 d .
H2A H 1.1068 0.6037 0.2097 0.024 Uiso 1 1 d R
H2B H 1.0064 0.6599 0.0861 0.024 Uiso 1 1 d R
C3 C 0.8468(6) 0.5032(6) 0.1547(5) 0.0200(9) Uani 1 1 d .
C4 C 0.8303(7) 0.4267(6) 0.2625(6) 0.0281(11) Uani 1 1 d .
H4A H 0.9300 0.4621 0.3567 0.034 Uiso 1 1 d R
C5 C 0.6709(7) 0.2999(7) 0.2354(6) 0.0363(13) Uani 1 1 d .
H5B H 0.6595 0.2493 0.3111 0.044 Uiso 1 1 d R
C6 C 0.5302(7) 0.2485(7) 0.0993(7) 0.0372(13) Uani 1 1 d .
H6A H 0.4194 0.1598 0.0776 0.045 Uiso 1 1 d R
C7 C 0.6999(6) 0.4459(6) 0.0193(5) 0.0251(10) Uani 1 1 d .
H7B H 0.7069 0.4952 -0.0580 0.030 Uiso 1 1 d R
C8 C 1.4250(6) 1.4882(5) 0.4256(5) 0.0204(10) 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'
Zn Zn 0.2839 1.4301 '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
O5 Zn1 O3 113.29(14) 2_776 .
O5 Zn1 O8 139.15(14) 2_776 .
O3 Zn1 O8 104.04(14) . .
O5 Zn1 O4 98.98(12) 2_776 .
O3 Zn1 O4 96.77(12) . .
O8 Zn1 O4 92.30(13) . .
O5 Zn1 O9 89.15(13) 2_776 2_886
O3 Zn1 O9 85.18(13) . 2_886
O8 Zn1 O9 77.74(13) . 2_886
O4 Zn1 O9 170.02(12) . 2_886
O6 Zn2 O6 180.000(1) 2_775 .
O6 Zn2 O2 89.10(12) 2_775 .
O6 Zn2 O2 90.90(12) . .
O6 Zn2 O2 90.90(12) 2_775 2_775
O6 Zn2 O2 89.10(12) . 2_775
O2 Zn2 O2 180.000(1) . 2_775
O6 Zn2 O10 91.49(14) 2_775 .
O6 Zn2 O10 88.51(14) . .
O2 Zn2 O10 94.30(13) . .
O2 Zn2 O10 85.70(13) 2_775 .
O6 Zn2 O10 88.51(14) 2_775 2_775
O6 Zn2 O10 91.49(14) . 2_775
O2 Zn2 O10 85.70(13) . 2_775
O2 Zn2 O10 94.30(13) 2_775 2_775
O10 Zn2 O10 180.0 . 2_775
O2 P1 O3 115.08(19) . .
O2 P1 O1 109.2(2) . .
O3 P1 O1 108.60(18) . .
O2 P1 C1 109.10(19) . .
O3 P1 C1 106.95(19) . .
O1 P1 C1 107.6(2) . .
O6 P2 O4 114.02(18) . .
O6 P2 O5 108.69(17) . .
O4 P2 O5 112.31(18) . .
O6 P2 C1 107.16(19) . .
O4 P2 C1 106.31(19) . .
O5 P2 C1 108.05(19) . .
P1 O1 H1A 109.2 . .
P1 O2 Zn2 139.10(19) . .
P1 O3 Zn1 121.07(18) . .
P2 O4 Zn1 135.7(2) . .
P2 O5 Zn1 129.32(18) . 2_776
P2 O6 Zn2 126.08(18) . .
C1 O7 H7A 109.0 . .
C8 O8 Zn1 114.7(3) . .
C8 O9 Zn1 108.1(3) . 2_886
Zn2 O10 H10B 109.7 . .
Zn2 O10 H10A 109.4 . .
H10B O10 H10A 109.8 . .
C6 N1 C7 123.2(5) . .
C6 N1 H1B 118.5 . .
C7 N1 H1B 118.3 . .
O7 C1 C2 106.6(3) . .
O7 C1 P1 109.1(3) . .
C2 C1 P1 108.1(3) . .
O7 C1 P2 112.3(3) . .
C2 C1 P2 113.4(3) . .
P1 C1 P2 107.3(2) . .
C3 C2 C1 115.4(4) . .
C3 C2 H2A 108.4 . .
C1 C2 H2A 108.5 . .
C3 C2 H2B 108.3 . .
C1 C2 H2B 108.4 . .
H2A C2 H2B 107.5 . .
C4 C3 C7 117.6(4) . .
C4 C3 C2 122.0(4) . .
C7 C3 C2 120.4(4) . .
C3 C4 C5 120.6(5) . .
C3 C4 H4A 119.6 . .
C5 C4 H4A 119.7 . .
C6 C5 C4 119.1(5) . .
C6 C5 H5B 120.5 . .
C4 C5 H5B 120.3 . .
N1 C6 C5 119.3(5) . .
N1 C6 H6A 120.3 . .
C5 C6 H6A 120.4 . .
N1 C7 C3 120.1(5) . .
N1 C7 H7B 120.1 . .
C3 C7 H7B 119.8 . .
O9 C8 O8 127.1(4) . .
O9 C8 C8 117.2(5) . 2_886
O8 C8 C8 115.6(5) . 2_886
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O5 1.926(3) 2_776
Zn1 O3 1.985(3) .
Zn1 O8 2.015(3) .
Zn1 O4 2.065(3) .
Zn1 O9 2.233(3) 2_886
Zn2 O6 2.039(3) 2_775
Zn2 O6 2.039(3) .
Zn2 O2 2.090(3) .
Zn2 O2 2.090(3) 2_775
Zn2 O10 2.152(4) .
Zn2 O10 2.152(4) 2_775
P1 O2 1.494(3) .
P1 O3 1.527(3) .
P1 O1 1.559(3) .
P1 C1 1.849(4) .
P2 O6 1.509(3) .
P2 O4 1.530(3) .
P2 O5 1.537(3) .
P2 C1 1.849(5) .
O1 H1A 0.8500 .
O5 Zn1 1.926(3) 2_776
O7 C1 1.446(5) .
O7 H7A 0.8501 .
O8 C8 1.266(6) .
O9 C8 1.238(6) .
O9 Zn1 2.233(3) 2_886
O10 H10B 0.8500 .
O10 H10A 0.8500 .
N1 C6 1.335(7) .
N1 C7 1.337(6) .
N1 H1B 0.9000 .
C1 C2 1.545(6) .
C2 C3 1.501(6) .
C2 H2A 0.9600 .
C2 H2B 0.9600 .
C3 C4 1.391(7) .
C3 C7 1.388(7) .
C4 C5 1.389(7) .
C4 H4A 0.9600 .
C5 C6 1.373(8) .
C5 H5B 0.9600 .
C6 H6A 0.9600 .
C7 H7B 0.9600 .
C8 C8 1.557(9) 2_886
