#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:47:24 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179764 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/60/7006058.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_7006058
loop_
_publ_author_name
'Yang, Yi-Fan'
'Ma, Yun-Sheng'
'Bao, Song-Song'
'Zheng, Li-Min'
_publ_section_title
;
 Microwave-assisted hydrothermal syntheses of metal phosphonates with
 layered and framework structures
;
_journal_issue                   37
_journal_name_full               'Dalton Transactions'
_journal_page_first              4222
_journal_paper_doi               10.1039/b708688a
_journal_year                    2007
_chemical_formula_moiety         'C6 H6 N O6 P Zn'
_chemical_formula_sum            'C6 H6 N O6 P Zn'
_chemical_formula_weight         284.46
_chemical_name_systematic
;
?
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 115.664(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.137(2)
_cell_length_b                   6.5104(16)
_cell_length_c                   9.101(2)
_cell_measurement_reflns_used    588
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.8
_cell_measurement_theta_min      2.48
_cell_volume                     434.56(18)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0252
_diffrn_reflns_av_sigmaI/netI    0.0322
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2331
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.48
_exptl_absorpt_coefficient_mu    3.018
_exptl_absorpt_correction_T_max  0.545
_exptl_absorpt_correction_T_min  0.488
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Bruker, 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.174
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             284
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.702
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     88
_refine_ls_number_reflns         921
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0315
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0483P)²+0.2133P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0819
_refine_ls_wR_factor_ref         0.0835
_reflns_number_gt                866
_reflns_number_total             921
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b708688a.txt
_cod_data_source_block           sad
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        434.54(19)
_cod_original_sg_symbol_H-M      P2(1)/m
_cod_database_code               7006058
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 1.21489(6) 0.2500 0.47521(5) 0.0192(2) Uani 1 2 d S . .
P1 P 0.84029(14) 0.2500 0.49523(12) 0.0181(3) Uani 1 2 d S . .
N1 N 0.9683(5) 0.2500 0.2629(4) 0.0231(8) Uani 1 2 d S . .
C1 C 0.8149(5) 0.2500 0.2837(5) 0.0210(9) Uani 1 2 d S . .
C2 C 0.6432(6) 0.2500 0.1513(5) 0.0221(9) Uani 1 2 d S . .
H2A H 0.5380 0.2500 0.1677 0.027 Uiso 1 2 calc SR . .
C3 C 0.6318(6) 0.2500 -0.0051(5) 0.0249(9) Uani 1 2 d S . .
C4 C 0.7904(6) 0.2500 -0.0257(6) 0.0325(11) Uani 1 2 d S . .
H4A H 0.7858 0.2500 -0.1296 0.039 Uiso 1 2 calc SR . .
C5 C 0.9563(6) 0.2500 0.1111(6) 0.0318(11) Uani 1 2 d S . .
H5A H 1.0630 0.2500 0.0974 0.038 Uiso 1 2 calc SR . .
C6 C 0.4532(6) 0.2500 -0.1522(5) 0.0242(9) Uani 1 2 d S . .
O1 O 1.0445(4) 0.2500 0.5959(4) 0.0251(7) Uani 1 2 d S . .
O2 O 0.7450(3) 0.0603(4) 0.5142(3) 0.0263(5) Uani 1 1 d . . .
O3 O 0.3105(4) 0.2500 -0.1224(4) 0.0304(7) Uani 1 2 d S . .
H3D H 0.2120 0.2500 -0.2097 0.037 Uiso 1 2 d SR . .
O4 O 0.4486(4) 0.2500 -0.2867(4) 0.0326(8) Uani 1 2 d S . .
O1W O 1.3903(4) 0.2500 0.3593(4) 0.0269(7) Uani 1 2 d S . .
H1WA H 1.4671 0.1439 0.3994 0.032 Uiso 1 1 d R . .
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
Zn1 0.0148(3) 0.0230(3) 0.0187(3) 0.000 0.0063(2) 0.000
P1 0.0134(5) 0.0217(6) 0.0181(5) 0.000 0.0058(4) 0.000
N1 0.0183(18) 0.029(2) 0.0200(18) 0.000 0.0069(15) 0.000
C1 0.015(2) 0.020(2) 0.024(2) 0.000 0.0051(17) 0.000
C2 0.019(2) 0.027(2) 0.022(2) 0.000 0.0104(17) 0.000
C3 0.024(2) 0.026(2) 0.023(2) 0.000 0.0085(18) 0.000
C4 0.025(2) 0.051(3) 0.021(2) 0.000 0.0093(19) 0.000
C5 0.021(2) 0.050(3) 0.025(2) 0.000 0.0103(19) 0.000
C6 0.025(2) 0.020(2) 0.024(2) 0.000 0.0079(18) 0.000
O1 0.0140(14) 0.0422(19) 0.0178(15) 0.000 0.0057(12) 0.000
O2 0.0250(11) 0.0220(12) 0.0351(12) 0.0018(9) 0.0160(10) -0.0013(9)
O3 0.0184(15) 0.049(2) 0.0209(15) 0.000 0.0057(13) 0.000
O4 0.0239(17) 0.050(2) 0.0190(16) 0.000 0.0046(13) 0.000
O1W 0.0215(16) 0.0297(18) 0.0308(17) 0.000 0.0127(14) 0.000
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
_geom_angle_publ_flag
O2 Zn1 O2 163.23(12) 2_756 3_756 ?
O2 Zn1 N1 96.50(6) 2_756 . ?
O2 Zn1 N1 96.50(6) 3_756 . ?
O2 Zn1 O1 95.92(6) 2_756 . ?
O2 Zn1 O1 95.92(6) 3_756 . ?
N1 Zn1 O1 84.13(12) . . ?
O2 Zn1 O1W 83.96(6) 2_756 . ?
O2 Zn1 O1W 83.96(6) 3_756 . ?
N1 Zn1 O1W 97.10(13) . . ?
O1 Zn1 O1W 178.77(11) . . ?
O2 Zn1 O4 84.26(6) 2_756 1_656 ?
O2 Zn1 O4 84.26(6) 3_756 1_656 ?
N1 Zn1 O4 172.39(13) . 1_656 ?
O1 Zn1 O4 88.26(12) . 1_656 ?
O1W Zn1 O4 90.51(12) . 1_656 ?
O2 P1 O2 110.04(18) . 4_565 ?
O2 P1 O1 114.57(11) . . ?
O2 P1 O1 114.57(11) 4_565 . ?
O2 P1 C1 106.77(11) . . ?
O2 P1 C1 106.77(11) 4_565 . ?
O1 P1 C1 103.29(17) . . ?
C5 N1 C1 119.2(4) . . ?
C5 N1 Zn1 124.2(3) . . ?
C1 N1 Zn1 116.6(3) . . ?
N1 C1 C2 121.6(4) . . ?
N1 C1 P1 117.2(3) . . ?
C2 C1 P1 121.3(3) . . ?
C3 C2 C1 118.9(4) . . ?
C3 C2 H2A 120.5 . . ?
C1 C2 H2A 120.5 . . ?
C4 C3 C2 119.2(4) . . ?
C4 C3 C6 118.9(4) . . ?
C2 C3 C6 121.9(4) . . ?
C3 C4 C5 118.8(5) . . ?
C3 C4 H4A 120.6 . . ?
C5 C4 H4A 120.6 . . ?
N1 C5 C4 122.3(4) . . ?
N1 C5 H5A 118.9 . . ?
C4 C5 H5A 118.9 . . ?
O4 C6 O3 124.9(4) . . ?
O4 C6 C3 120.0(4) . . ?
O3 C6 C3 115.1(4) . . ?
P1 O1 Zn1 118.84(17) . . ?
P1 O2 Zn1 137.42(13) . 3_756 ?
C6 O3 H3D 111.8 . . ?
C6 O4 Zn1 129.7(3) . 1_454 ?
Zn1 O1W H1WA 107.5 . . ?
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
Zn1 O2 2.042(2) 2_756 ?
Zn1 O2 2.042(2) 3_756 ?
Zn1 N1 2.098(4) . ?
Zn1 O1 2.109(3) . ?
Zn1 O1W 2.110(3) . ?
Zn1 O4 2.177(3) 1_656 ?
P1 O2 1.508(2) . ?
P1 O2 1.508(2) 4_565 ?
P1 O1 1.511(3) . ?
P1 C1 1.845(4) . ?
N1 C5 1.342(6) . ?
N1 C1 1.342(5) . ?
C1 C2 1.395(6) . ?
C2 C3 1.386(6) . ?
C2 H2A 0.9300 . ?
C3 C4 1.382(7) . ?
C3 C6 1.489(6) . ?
C4 C5 1.384(7) . ?
C4 H4A 0.9300 . ?
C5 H5A 0.9300 . ?
C6 O4 1.209(5) . ?
C6 O3 1.302(5) . ?
O2 Zn1 2.042(2) 3_756 ?
O3 H3D 0.8499 . ?
O4 Zn1 2.177(3) 1_454 ?
O1W H1WA 0.8965 . ?
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
O3 H3D O1 0.85 1.70 2.539(4) 168 1_454
O1W H1WA O2 0.90 2.11 2.884(4) 144.0 1_655
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
O2 Zn1 N1 C5 84.69(6) 2_756 . . . ?
O2 Zn1 N1 C5 -84.69(6) 3_756 . . . ?
O1 Zn1 N1 C5 180.0 . . . . ?
O1W Zn1 N1 C5 0.0 . . . . ?
O2 Zn1 N1 C1 -95.31(6) 2_756 . . . ?
O2 Zn1 N1 C1 95.31(6) 3_756 . . . ?
O1 Zn1 N1 C1 0.0 . . . . ?
O1W Zn1 N1 C1 180.0 . . . . ?
C5 N1 C1 C2 0.0 . . . . ?
Zn1 N1 C1 C2 180.0 . . . . ?
C5 N1 C1 P1 180.0 . . . . ?
Zn1 N1 C1 P1 0.0 . . . . ?
O2 P1 C1 N1 -121.16(10) . . . . ?
O2 P1 C1 N1 121.16(10) 4_565 . . . ?
O1 P1 C1 N1 0.0 . . . . ?
O2 P1 C1 C2 58.84(10) . . . . ?
O2 P1 C1 C2 -58.84(10) 4_565 . . . ?
O1 P1 C1 C2 180.0 . . . . ?
N1 C1 C2 C3 0.0 . . . . ?
P1 C1 C2 C3 180.0 . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C1 C2 C3 C6 180.0 . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C6 C3 C4 C5 180.0 . . . . ?
C1 N1 C5 C4 0.0 . . . . ?
Zn1 N1 C5 C4 180.0 . . . . ?
C3 C4 C5 N1 0.0 . . . . ?
C4 C3 C6 O4 0.0 . . . . ?
C2 C3 C6 O4 180.0 . . . . ?
C4 C3 C6 O3 180.0 . . . . ?
C2 C3 C6 O3 0.0 . . . . ?
O2 P1 O1 Zn1 115.72(11) . . . . ?
O2 P1 O1 Zn1 -115.72(11) 4_565 . . . ?
C1 P1 O1 Zn1 0.0 . . . . ?
O2 Zn1 O1 P1 95.95(6) 2_756 . . . ?
O2 Zn1 O1 P1 -95.95(6) 3_756 . . . ?
N1 Zn1 O1 P1 0.0 . . . . ?
O4 Zn1 O1 P1 180.0 1_656 . . . ?
O2 P1 O2 Zn1 -174.3(2) 4_565 . . 3_756 ?
O1 P1 O2 Zn1 -43.5(3) . . . 3_756 ?
C1 P1 O2 Zn1 70.2(2) . . . 3_756 ?
O3 C6 O4 Zn1 0.0 . . . 1_454 ?
C3 C6 O4 Zn1 180.0 . . . 1_454 ?
