#------------------------------------------------------------------------------
#$Date: 2016-02-14 05:40:26 +0100 (dom 14 de feb de 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/18/7201803.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_7201803
loop_
_publ_author_name
'Zhao, Lang'
'Li, Jiyang'
'Chen, Peng'
'Dong, Zhaojun'
'Yu, Jihong'
'Xu, Ruren'
_publ_section_title
;
 (C6H10N3O2)Zn2(HPO4)(PO4)·H2O: An inorganic network with
 biofunctional amino acid dl-histidine molecules
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              497
_journal_paper_doi               10.1039/b716397e
_journal_volume                  10
_journal_year                    2008
_chemical_formula_moiety         (C6H10N3O2)[Zn2(HPO4)(PO4)]H2O
_chemical_formula_sum            'C6 H13 N3 O11 P2 Zn2'
_chemical_formula_weight         495.87
_chemical_name_common            ZnPO-CJ36
_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                84.754(2)
_cell_angle_beta                 83.338(2)
_cell_angle_gamma                74.795(2)
_cell_formula_units_Z            2
_cell_length_a                   8.6010(8)
_cell_length_b                   9.0012(8)
_cell_length_c                   9.9080(10)
_cell_measurement_reflns_used    3356
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.33
_cell_measurement_theta_min      2.07
_cell_volume                     733.73(12)
_computing_cell_refinement       Process-auto
_computing_data_collection       Process-auto
_computing_data_reduction        Process-auto
_computing_molecular_graphics    SHELXL-97
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.917
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_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  0.0132
_diffrn_reflns_av_sigmaI/netI    0.0304
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4544
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         2.07
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.553
_exptl_absorpt_correction_T_max  0.701
_exptl_absorpt_correction_T_min  0.593
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Process-auto
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.244
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.852
_refine_diff_density_min         -0.522
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     269
_refine_ls_number_reflns         3356
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0291
_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)+(0.0366P)²+0.5985P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0713
_refine_ls_wR_factor_ref         0.0743
_reflns_number_gt                2922
_reflns_number_total             3356
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b716397e.txt
_cod_data_source_block           ZnPO-CJ36-Jihong
_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_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7201803
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.58151(4) -0.11622(3) -0.30908(3) 0.01638(9) Uani 1 1 d . . .
Zn2 Zn 0.24127(4) 0.51856(4) -0.49494(3) 0.01787(9) Uani 1 1 d . . .
P1 P 0.52898(8) 0.24342(8) -0.45569(7) 0.01467(15) Uani 1 1 d . . .
P2 P 0.91828(8) -0.36372(8) -0.29461(7) 0.01697(15) Uani 1 1 d . . .
O1 O 0.3510(2) 0.3211(2) -0.4093(2) 0.0250(5) Uani 1 1 d . . .
O1W O 0.3377(3) -0.3969(3) -0.1747(3) 0.0375(6) Uani 1 1 d D . .
O2 O 0.6365(3) 0.3418(3) -0.4222(2) 0.0259(5) Uani 1 1 d . . .
O3 O 0.5761(3) 0.0881(2) -0.3793(2) 0.0330(5) Uani 1 1 d . . .
O4 O 0.4550(3) -0.2257(2) -0.3898(2) 0.0245(5) Uani 1 1 d . . .
O5 O 0.8167(2) -0.1984(2) -0.3219(2) 0.0235(4) Uani 1 1 d . . .
O6 O 0.1569(3) 0.4827(2) -0.6603(2) 0.0266(5) Uani 1 1 d . . .
O7 O 0.9276(3) -0.3918(3) -0.1355(2) 0.0301(5) Uani 1 1 d . . .
H7O H 0.848(5) -0.374(5) -0.102(4) 0.036(12) Uiso 1 1 d . . .
O8 O 0.0915(2) 0.6212(3) -0.3517(2) 0.0296(5) Uani 1 1 d . . .
O9 O 0.4763(3) -0.1007(2) -0.1204(2) 0.0278(5) Uani 1 1 d . . .
O10 O 0.6233(3) -0.3208(3) -0.0277(3) 0.0432(7) Uani 1 1 d . . .
C1 C 0.5020(4) -0.2116(3) -0.0322(3) 0.0231(6) Uani 1 1 d . . .
C2 C 0.3703(4) -0.2087(4) 0.0867(3) 0.0293(7) Uani 1 1 d . . .
H2 H 0.392(6) -0.162(5) 0.170(5) 0.069(15) Uiso 1 1 d . . .
C3 C 0.2062(4) -0.1123(4) 0.0550(4) 0.0365(8) Uani 1 1 d . . .
H32 H 0.220(5) -0.010(5) 0.048(4) 0.042(11) Uiso 1 1 d . . .
H31 H 0.171(7) -0.163(6) -0.036(6) 0.098(19) Uiso 1 1 d . . .
C4 C 0.0710(4) -0.1173(3) 0.1642(3) 0.0259(7) Uani 1 1 d . . .
N2 N 0.0279(3) -0.0221(3) 0.2711(3) 0.0297(6) Uani 1 1 d . . .
C5 C -0.0980(4) -0.0541(4) 0.3459(4) 0.0351(8) Uani 1 1 d . . .
H5 H -0.147(5) -0.007(4) 0.422(4) 0.035(10) Uiso 1 1 d . . .
C6 C -0.0332(4) -0.2076(4) 0.1794(4) 0.0289(7) Uani 1 1 d . . .
H6 H -0.033(4) -0.282(4) 0.131(4) 0.023(9) Uiso 1 1 d . . .
N1 N 0.3718(4) -0.3707(3) 0.1324(3) 0.0317(7) Uani 1 1 d D . .
H3N H 0.457(5) -0.428(5) 0.149(4) 0.043(12) Uiso 1 1 d . . .
H2N H 0.346(6) -0.410(6) 0.065(6) 0.075(18) Uiso 1 1 d . . .
H1N H 0.309(6) -0.380(6) 0.221(3) 0.091(18) Uiso 1 1 d D . .
N3 N -0.1369(3) -0.1662(3) 0.2934(3) 0.0312(6) Uani 1 1 d . . .
H1O H 0.377(5) -0.341(5) -0.254(4) 0.081(17) Uiso 1 1 d D . .
H2O H 0.242(5) -0.420(7) -0.205(5) 0.12(2) Uiso 1 1 d D . .
H4N H -0.203(5) -0.208(4) 0.321(4) 0.034(11) Uiso 1 1 d . . .
H5N H 0.074(5) 0.046(5) 0.291(5) 0.056(14) 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'
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
O3 Zn1 O4 117.72(10) . . ?
O3 Zn1 O5 98.03(9) . . ?
O4 Zn1 O5 118.37(9) . . ?
O3 Zn1 O9 106.58(10) . . ?
O4 Zn1 O9 101.88(9) . . ?
O5 Zn1 O9 114.33(10) . . ?
O2 Zn2 O8 107.96(10) 2_664 . ?
O2 Zn2 O1 120.13(9) 2_664 . ?
O8 Zn2 O1 104.73(9) . . ?
O2 Zn2 O6 96.87(9) 2_664 . ?
O8 Zn2 O6 118.75(10) . . ?
O1 Zn2 O6 109.21(9) . . ?
O3 P1 O2 108.90(13) . . ?
O3 P1 O4 110.76(13) . 2_654 ?
O2 P1 O4 110.43(12) . 2_654 ?
O3 P1 O1 108.52(13) . . ?
O2 P1 O1 109.48(13) . . ?
O4 P1 O1 108.72(12) 2_654 . ?
O8 P2 O6 114.25(13) 1_645 2_654 ?
O8 P2 O5 110.28(12) 1_645 . ?
O6 P2 O5 112.44(12) 2_654 . ?
O8 P2 O7 104.06(14) 1_645 . ?
O6 P2 O7 107.82(13) 2_654 . ?
O5 P2 O7 107.39(13) . . ?
P1 O1 Zn2 120.66(12) . . ?
H1O O1W H2O 103(2) . . ?
P1 O2 Zn2 141.88(14) . 2_664 ?
P1 O3 Zn1 162.37(16) . . ?
P1 O4 Zn1 122.01(12) 2_654 . ?
P2 O5 Zn1 129.91(12) . . ?
P2 O6 Zn2 136.52(14) 2_654 . ?
P2 O7 H7O 109(3) . . ?
P2 O8 Zn2 138.48(15) 1_465 . ?
C1 O9 Zn1 122.5(2) . . ?
O10 C1 O9 127.5(3) . . ?
O10 C1 C2 115.9(3) . . ?
O9 C1 C2 116.6(3) . . ?
N1 C2 C3 113.3(3) . . ?
N1 C2 C1 107.9(3) . . ?
C3 C2 C1 113.7(3) . . ?
N1 C2 H2 105(3) . . ?
C3 C2 H2 104(3) . . ?
C1 C2 H2 113(3) . . ?
C4 C3 C2 115.4(3) . . ?
C4 C3 H32 107(3) . . ?
C2 C3 H32 103(2) . . ?
C4 C3 H31 104(3) . . ?
C2 C3 H31 107(3) . . ?
H32 C3 H31 121(4) . . ?
C6 C4 N2 105.9(3) . . ?
C6 C4 C3 129.5(3) . . ?
N2 C4 C3 124.5(3) . . ?
C5 N2 C4 108.9(3) . . ?
C5 N2 H5N 123(3) . . ?
C4 N2 H5N 128(3) . . ?
N3 C5 N2 109.0(3) . . ?
N3 C5 H5 126(2) . . ?
N2 C5 H5 125(2) . . ?
C4 C6 N3 107.6(3) . . ?
C4 C6 H6 127(2) . . ?
N3 C6 H6 125(2) . . ?
C2 N1 H3N 117(3) . . ?
C2 N1 H2N 106(4) . . ?
H3N N1 H2N 104(4) . . ?
C2 N1 H1N 113(3) . . ?
H3N N1 H1N 100(4) . . ?
H2N N1 H1N 117(5) . . ?
C5 N3 C6 108.6(3) . . ?
C5 N3 H4N 128(3) . . ?
C6 N3 H4N 123(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
Zn1 O3 1.897(2) . ?
Zn1 O4 1.925(2) . ?
Zn1 O5 1.956(2) . ?
Zn1 O9 1.980(2) . ?
Zn2 O2 1.914(2) 2_664 ?
Zn2 O8 1.928(2) . ?
Zn2 O1 1.949(2) . ?
Zn2 O6 1.953(2) . ?
P1 O3 1.507(2) . ?
P1 O2 1.518(2) . ?
P1 O4 1.540(2) 2_654 ?
P1 O1 1.542(2) . ?
P2 O8 1.507(2) 1_645 ?
P2 O6 1.510(2) 2_654 ?
P2 O5 1.533(2) . ?
P2 O7 1.582(2) . ?
O1W H1O 0.972(19) . ?
O1W H2O 0.988(19) . ?
O2 Zn2 1.914(2) 2_664 ?
O4 P1 1.540(2) 2_654 ?
O6 P2 1.510(2) 2_654 ?
O7 H7O 0.71(4) . ?
O8 P2 1.507(2) 1_465 ?
O9 C1 1.256(4) . ?
O10 C1 1.234(4) . ?
C1 C2 1.534(4) . ?
C2 N1 1.484(4) . ?
C2 C3 1.501(5) . ?
C2 H2 1.02(5) . ?
C3 C4 1.501(4) . ?
C3 H32 0.96(4) . ?
C3 H31 1.15(6) . ?
C4 C6 1.347(4) . ?
C4 N2 1.380(4) . ?
N2 C5 1.320(4) . ?
N2 H5N 0.86(5) . ?
C5 N3 1.309(5) . ?
C5 H5 0.90(4) . ?
C6 N3 1.371(4) . ?
C6 H6 0.86(4) . ?
N1 H3N 0.80(4) . ?
N1 H2N 0.86(6) . ?
N1 H1N 0.98(2) . ?
N3 H4N 0.77(4) . ?
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
O7 H7O O10 0.71(4) 1.94(4) 2.645(3) 174(5) .
N1 H3N O1W 0.80(4) 2.06(5) 2.852(4) 170(4) 2_645
N1 H2N O10 0.86(6) 2.42(5) 3.041(4) 129(4) 2_645
N1 H2N O1W 0.86(6) 2.38(6) 3.127(5) 146(5) .
N1 H1N O2 0.98(2) 2.17(5) 2.897(4) 129(4) 2_655
N1 H1N O6 0.98(2) 2.21(4) 3.046(4) 143(4) 1_546
O1W H1O O4 0.972(19) 1.797(19) 2.766(3) 174(5) .
O1W H2O O8 0.988(19) 2.00(4) 2.866(3) 145(4) 1_545
N3 H4N O1 0.77(4) 1.92(4) 2.687(3) 172(4) 2
N2 H5N O5 0.86(5) 1.91(5) 2.776(3) 176(4) 2_655
