#------------------------------------------------------------------------------
#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/18/8101824.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_8101824
loop_
_publ_author_name
'S. Natarajan'
'Yu. Prots'
'R. Niewa'
'R. Kniep'
_publ_section_title
;
Crystal structure of 1,2-ethylenediamine-dizinc diphosphate(III), 
Zn₂(C₂H₈N₂)(HPO₃)₂
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              455
_journal_page_last               456
_journal_volume                  220
_journal_year                    2005
_chemical_formula_sum            'C8 H40 N8 O24 P8 Zn8'
_chemical_formula_weight         1403.20
_chemical_name_systematic        ' 1,2-ethylenediaminedizinc diphosphonate '
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_audit_creation_date             2005-07-09
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 95.76(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.8357(8)
_cell_length_b                   8.2543(8)
_cell_length_c                   14.7908(15)
_cell_measurement_temperature    293(2)
_cell_volume                     951.81(17)
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295.15
_diffrn_detector_area_resol_mean 14.6199
_diffrn_measurement_details
;
scan:
    Number of images: 400
               Slice: 30.0000 - 270.0000
         Image width: 0.6000
            Exp time: 70.0000
       Rotation axis: Phi
               Omega: 0.0000
                 Chi: 0.0000
                 Phi: 0.0000
                 XTD: 41.9000
              2theta: -15.0000
scan:
    Number of images: 100
               Slice: -30.0000 - 30.0000
         Image width: 0.6000
            Exp time: 70.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: -90.0000
                 Phi: 155.0000
                 XTD: 41.9000
              2theta: -15.0000
;
_diffrn_measurement_device       'Rigaku AFC-7'
_diffrn_measurement_method       phi/omega
_diffrn_radiation_detector       'Mercury CCD'
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7741
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        29.85
_diffrn_reflns_theta_max         29.85
_diffrn_reflns_theta_min         2.83
_diffrn_source_current           40.0000
_diffrn_source_power             2.0000
_diffrn_source_voltage           50.0000
_exptl_absorpt_coefficient_mu    5.381
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5665
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    2.448
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'platelet shape'
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.125
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.025
_refine_diff_density_max         1.111
_refine_diff_density_min         -0.572
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     149
_refine_ls_number_reflns         2204
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0392
_refine_ls_shift/su_max          0.191
_refine_ls_shift/su_mean         0.026
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0423P)²+1.0415P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0953
_refine_ls_wR_factor_ref         0.1058
_reflns_number_gt                1511
_reflns_number_total             2204
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1591.cff
_cod_data_source_block           SN_171a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P121/a1
_cod_database_code               8101824
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x-1/2, -y-1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 4 e 0.71829(6) 0.46566(5) 0.43754(3) 0.02035(16) Uani 1 d . . .
Zn2 Zn 4 e 0.27736(6) 0.45863(5) 0.05836(3) 0.02103(16) Uani 1 d . . .
P1 P 4 e 0.58918(13) 0.11103(13) 0.38719(6) 0.0182(2) Uani 1 d . . .
H1 H 4 e 0.661(5) 0.153(5) 0.313(3) 0.027 Uiso 1 d . . .
O11 O 4 e 0.4108(4) 0.0421(4) 0.36553(18) 0.0287(7) Uani 1 d . . .
O12 O 4 e 0.7124(4) -0.0146(4) 0.43222(17) 0.0266(7) Uani 1 d . . .
O13 O 4 e 0.5888(4) 0.2664(4) 0.44121(19) 0.0313(7) Uani 1 d . . .
P2 P 4 e 0.40967(13) 0.10651(13) 0.11323(6) 0.0185(2) Uani 1 d . . .
H2 H 4 e 0.344(5) 0.139(5) 0.192(3) 0.028 Uiso 1 d . . .
O21 O 4 e 0.2874(4) -0.0233(4) 0.07117(18) 0.0298(7) Uani 1 d . . .
O22 O 4 e 0.4057(4) 0.2580(4) 0.0558(2) 0.0361(8) Uani 1 d . . .
O23 O 4 e 0.5904(4) 0.0405(4) 0.13411(19) 0.0305(8) Uani 1 d . . .
N1 N 4 e 0.5667(6) 0.6426(6) 0.3807(2) 0.0269(9) Uani 1 d . . .
H1A H 4 e 0.602(7) 0.728(8) 0.404(4) 0.07(2) Uiso 1 d . . .
H1B H 4 e 0.480(7) 0.622(8) 0.387(4) 0.06(2) Uiso 1 d . . .
C2 C 4 e 0.5695(6) 0.6806(6) 0.2827(3) 0.0361(11) Uani 1 d . . .
H2A H 4 e 0.5288 0.7904 0.2713 0.054 Uiso 1 calc R . .
H2B H 4 e 0.6867 0.6748 0.2671 0.054 Uiso 1 calc R . .
C3 C 4 e 0.4641(6) 0.5703(6) 0.2255(3) 0.0356(11) Uani 1 d . . .
H3A H 4 e 0.3522 0.5635 0.2480 0.053 Uiso 1 calc R . .
H3B H 4 e 0.5154 0.4633 0.2307 0.053 Uiso 1 calc R . .
N4 N 4 e 0.4401(6) 0.6172(5) 0.1262(2) 0.0266(9) Uani 1 d . . .
H4A H 4 e 0.523(6) 0.617(6) 0.108(3) 0.028(16) Uiso 1 d . . .
H4B H 4 e 0.409(7) 0.731(7) 0.132(3) 0.057(17) Uiso 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
O11 Zn1 O13 115.31(13) 4_665 . ?
O11 Zn1 O12 112.99(12) 4_665 2_656 ?
O13 Zn1 O12 97.91(12) . 2_656 ?
O11 Zn1 N1 104.71(15) 4_665 . ?
O13 Zn1 N1 109.84(17) . . ?
O12 Zn1 N1 116.45(15) 2_656 . ?
O23 Zn2 O21 115.76(12) 4_565 2 ?
O23 Zn2 O22 116.05(13) 4_565 . ?
O21 Zn2 O22 97.55(13) 2 . ?
O23 Zn2 N4 100.80(15) 4_565 . ?
O21 Zn2 N4 122.00(15) 2 . ?
O22 Zn2 N4 105.06(16) . . ?
O13 P1 O11 112.36(18) . . ?
O13 P1 O12 112.41(17) . . ?
O11 P1 O12 111.56(18) . . ?
O13 P1 H1 103.9(19) . . ?
O11 P1 H1 112.5(17) . . ?
O12 P1 H1 103.5(18) . . ?
P1 O11 Zn1 130.62(17) . 4_565 ?
P1 O12 Zn1 126.05(18) . 2_646 ?
P1 O13 Zn1 132.63(19) . . ?
O22 P2 O23 112.16(18) . . ?
O22 P2 O21 112.03(17) . . ?
O23 P2 O21 111.42(18) . . ?
O22 P2 H2 109.5(18) . . ?
O23 P2 H2 108.9(17) . . ?
O21 P2 H2 102.3(18) . . ?
P2 O21 Zn2 123.23(18) . 2_545 ?
P2 O22 Zn2 132.6(2) . . ?
P2 O23 Zn2 128.78(17) . 4_665 ?
C2 N1 Zn1 119.7(3) . . ?
C2 N1 H1A 101(4) . . ?
Zn1 N1 H1A 107(4) . . ?
C2 N1 H1B 107(5) . . ?
Zn1 N1 H1B 107(5) . . ?
H1A N1 H1B 115(7) . . ?
C3 C2 N1 112.0(4) . . ?
C3 C2 H2A 109.2 . . ?
N1 C2 H2A 109.2 . . ?
C3 C2 H2B 109.2 . . ?
N1 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
C2 C3 N4 114.5(4) . . ?
C2 C3 H3A 108.6 . . ?
N4 C3 H3A 108.6 . . ?
C2 C3 H3B 108.6 . . ?
N4 C3 H3B 108.6 . . ?
H3A C3 H3B 107.6 . . ?
C3 N4 Zn2 109.1(3) . . ?
C3 N4 H4A 109(4) . . ?
Zn2 N4 H4A 111(4) . . ?
C3 N4 H4B 100(3) . . ?
Zn2 N4 H4B 121(3) . . ?
H4A N4 H4B 106(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 O11 1.933(3) 4_665 y
Zn1 O13 1.936(3) . y
Zn1 O12 1.955(3) 2_656 y
Zn1 N1 2.013(4) . y
Zn2 O23 1.932(3) 4_565 y
Zn2 O21 1.938(3) 2 y
Zn2 O22 1.940(3) . y
Zn2 N4 2.022(4) . y
P1 O13 1.511(3) . y
P1 O11 1.513(3) . y
P1 O12 1.524(3) . y
P1 H1 1.33(4) . ?
O11 Zn1 1.933(3) 4_565 ?
O12 Zn1 1.955(3) 2_646 ?
P2 O22 1.510(3) . y
P2 O23 1.520(3) . y
P2 O21 1.527(3) . y
P2 H2 1.35(4) . ?
O21 Zn2 1.938(3) 2_545 ?
O23 Zn2 1.932(3) 4_665 ?
N1 C2 1.485(5) . ?
N1 H1A 0.82(6) . ?
N1 H1B 0.72(6) . ?
C2 C3 1.444(7) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 N4 1.513(6) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
N4 H4A 0.73(5) . ?
N4 H4B 0.98(6) . ?
