#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:23:47 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179576 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/41/4504121.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_4504121
loop_
_publ_author_name
'Fu, Ruibiao'
'Hu, Shengmin'
'Wu, Xintao'
_publ_section_title
;
 Mix-Solvothermal Syntheses, Characterization, and Properties of New Zinc
 Diphosphonates with Zn−O−P Chains, Layers, and 3D
 Frameworks
;
_journal_issue                   6
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1134
_journal_paper_doi               10.1021/cg060833m
_journal_volume                  7
_journal_year                    2007
_chemical_formula_sum            'C2 H5 Na O6 P2 Zn'
_chemical_formula_weight         275.36
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 90.732(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.2813(5)
_cell_length_b                   16.227(2)
_cell_length_c                   8.5998(10)
_cell_measurement_reflns_used    1949
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      3.4529
_cell_volume                     736.94(14)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_av_sigmaI/netI    0.0235
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5584
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         3.45
_exptl_absorpt_coefficient_mu    3.809
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8140
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.482
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.4000
_exptl_crystal_size_mid          0.0800
_exptl_crystal_size_min          0.0400
_refine_diff_density_max         0.362
_refine_diff_density_min         -0.414
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     129
_refine_ls_number_reflns         1686
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_gt           0.0266
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0224P)²+1.2352P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0574
_refine_ls_wR_factor_ref         0.0591
_reflns_number_gt                1571
_reflns_number_total             1686
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg060833mrom20061123_040212.cif
_cod_data_source_block           1
_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.

'_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        736.96(16)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4504121
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
Zn1 Zn 0.09712(5) 0.189641(18) 0.10820(3) 0.01189(10) Uani 1 1 d
Na1 Na -0.4160(2) 0.15178(7) 0.31914(13) 0.0183(2) Uani 1 1 d
P1 P 0.11514(12) 0.02406(4) 0.28084(8) 0.01172(14) Uani 1 1 d
P2 P -0.41316(12) 0.20701(4) -0.08060(7) 0.00963(14) Uani 1 1 d
O1 O 0.2099(4) 0.07704(11) 0.1490(2) 0.0167(4) Uani 1 1 d
O2 O -0.1517(3) 0.03962(12) 0.3309(2) 0.0175(4) Uani 1 1 d
O3 O 0.3058(4) 0.04044(12) 0.4203(2) 0.0178(4) Uani 1 1 d
H5 H 0.266(8) 0.017(3) 0.504(5) 0.050(13) Uiso 1 1 d
O4 O -0.2626(3) 0.20185(12) 0.0727(2) 0.0151(4) Uani 1 1 d
O5 O -0.6877(3) 0.23334(11) -0.0519(2) 0.0127(4) Uani 1 1 d
O6 O -0.2862(3) 0.26586(11) -0.1928(2) 0.0144(4) Uani 1 1 d
C1 C 0.1471(5) -0.08175(17) 0.2232(4) 0.0178(6) Uani 1 1 d
H2 H 0.108(7) -0.113(2) 0.306(4) 0.034(10) Uiso 1 1 d
H1 H 0.029(7) -0.086(2) 0.145(4) 0.029(9) Uiso 1 1 d
C2 C -0.4121(5) 0.10625(17) -0.1682(4) 0.0176(6) Uani 1 1 d
H4 H -0.476(6) 0.068(2) -0.094(4) 0.021(8) Uiso 1 1 d
H3 H -0.534(7) 0.106(2) -0.255(4) 0.029(9) 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'
Na Na 0.0362 0.0249 '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
O4 Zn1 O5 115.88(8) . 1_655
O4 Zn1 O6 113.58(8) . 4_666
O5 Zn1 O6 107.91(8) 1_655 4_666
O4 Zn1 O1 114.95(8) . .
O5 Zn1 O1 106.89(8) 1_655 .
O6 Zn1 O1 95.55(8) 4_666 .
O4 Zn1 Na1 153.48(6) . 1_655
O5 Zn1 Na1 89.93(6) 1_655 1_655
O6 Zn1 Na1 47.81(6) 4_666 1_655
O1 Zn1 Na1 58.35(6) . 1_655
O4 Zn1 Na1 45.61(6) . .
O5 Zn1 Na1 160.80(6) 1_655 .
O6 Zn1 Na1 80.84(6) 4_666 .
O1 Zn1 Na1 88.75(6) . .
Na1 Zn1 Na1 108.05(3) 1_655 .
O4 Zn1 Na1 78.81(6) . 4_665
O5 Zn1 Na1 41.15(5) 1_655 4_665
O6 Zn1 Na1 110.28(6) 4_666 4_665
O1 Zn1 Na1 143.23(6) . 4_665
Na1 Zn1 Na1 122.85(3) 1_655 4_665
Na1 Zn1 Na1 120.09(3) . 4_665
O2 Na1 O6 161.86(9) . 4_566
O2 Na1 O4 95.43(8) . .
O6 Na1 O4 93.34(7) 4_566 .
O2 Na1 O5 106.55(8) . 4_666
O6 Na1 O5 89.52(7) 4_566 4_666
O4 Na1 O5 88.44(7) . 4_666
O2 Na1 O3 76.74(7) . 1_455
O6 Na1 O3 86.24(7) 4_566 1_455
O4 Na1 O3 139.01(8) . 1_455
O5 Na1 O3 132.51(8) 4_666 1_455
O2 Na1 O1 96.14(7) . 1_455
O6 Na1 O1 68.67(6) 4_566 1_455
O4 Na1 O1 85.86(7) . 1_455
O5 Na1 O1 157.03(7) 4_666 1_455
O3 Na1 O1 55.87(6) 1_455 1_455
O2 Na1 Zn1 131.59(7) . 1_455
O6 Na1 Zn1 37.59(5) 4_566 1_455
O4 Na1 Zn1 73.36(5) . 1_455
O5 Na1 Zn1 119.65(6) 4_666 1_455
O3 Na1 Zn1 82.16(5) 1_455 1_455
O1 Na1 Zn1 37.54(4) 1_455 1_455
O2 Na1 P1 87.76(6) . 1_455
O6 Na1 P1 74.20(6) 4_566 1_455
O4 Na1 P1 112.93(6) . 1_455
O5 Na1 P1 153.39(6) 4_666 1_455
O3 Na1 P1 28.28(5) 1_455 1_455
O1 Na1 P1 27.69(4) 1_455 1_455
Zn1 Na1 P1 57.05(2) 1_455 1_455
O2 Na1 Zn1 70.87(5) . .
O6 Na1 Zn1 123.23(6) 4_566 .
O4 Na1 Zn1 34.77(5) . .
O5 Na1 Zn1 73.17(5) 4_666 .
O3 Na1 Zn1 144.04(6) 1_455 .
O1 Na1 Zn1 112.20(5) 1_455 .
Zn1 Na1 Zn1 108.05(3) 1_455 .
P1 Na1 Zn1 133.38(4) 1_455 .
O2 Na1 Zn1 122.22(6) . 4_566
O6 Na1 Zn1 68.47(5) 4_566 4_566
O4 Na1 Zn1 111.30(6) . 4_566
O5 Na1 Zn1 30.90(4) 4_666 4_566
O3 Na1 Zn1 106.57(6) 1_455 4_566
O1 Na1 Zn1 134.43(5) 1_455 4_566
Zn1 Na1 Zn1 105.38(3) 1_455 4_566
P1 Na1 Zn1 122.57(4) 1_455 4_566
Zn1 Na1 Zn1 103.68(3) . 4_566
O2 P1 O1 116.13(11) . .
O2 P1 O3 110.25(11) . .
O1 P1 O3 105.05(11) . .
O2 P1 C1 109.40(12) . .
O1 P1 C1 107.64(13) . .
O3 P1 C1 108.02(13) . .
O2 P1 Na1 125.60(8) . 1_655
O1 P1 Na1 56.88(8) . 1_655
O3 P1 Na1 48.41(8) . 1_655
C1 P1 Na1 124.39(10) . 1_655
O6 P2 O4 110.61(11) . .
O6 P2 O5 110.65(10) . .
O4 P2 O5 110.95(10) . .
O6 P2 C2 107.54(12) . .
O4 P2 C2 107.82(13) . .
O5 P2 C2 109.16(12) . .
P1 O1 Zn1 124.27(11) . .
P1 O1 Na1 95.44(9) . 1_655
Zn1 O1 Na1 84.11(7) . 1_655
P1 O2 Na1 133.94(12) . .
P1 O3 Na1 103.31(10) . 1_655
P2 O4 Zn1 129.80(11) . .
P2 O4 Na1 126.56(11) . .
Zn1 O4 Na1 99.62(8) . .
P2 O5 Zn1 125.33(11) . 1_455
P2 O5 Na1 126.42(10) . 4_565
Zn1 O5 Na1 107.94(8) 1_455 4_565
P2 O6 Zn1 130.75(11) . 4_565
P2 O6 Na1 134.25(11) . 4_665
Zn1 O6 Na1 94.61(7) 4_565 4_665
C2 C1 P1 114.96(19) 3 .
C1 C2 P2 111.82(19) 3 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O4 1.9304(18) .
Zn1 O5 1.9315(18) 1_655
Zn1 O6 1.9504(18) 4_666
Zn1 O1 1.9523(19) .
Zn1 Na1 3.1874(11) 1_655
Zn1 Na1 3.3375(12) .
Zn1 Na1 3.5780(12) 4_665
Na1 O2 2.295(2) .
Na1 O6 2.369(2) 4_566
Na1 O4 2.419(2) .
Na1 O5 2.475(2) 4_666
Na1 O3 2.492(2) 1_455
Na1 O1 2.728(2) 1_455
Na1 Zn1 3.1874(11) 1_455
Na1 P1 3.2424(13) 1_455
Na1 Zn1 3.5780(12) 4_566
P1 O2 1.5002(19) .
P1 O1 1.5134(19) .
P1 O3 1.579(2) .
P1 C1 1.796(3) .
P1 Na1 3.2424(13) 1_655
P2 O6 1.5194(18) .
P2 O4 1.5333(19) .
P2 O5 1.5344(18) .
P2 C2 1.800(3) .
O1 Na1 2.728(2) 1_655
O3 Na1 2.492(2) 1_655
O5 Zn1 1.9315(18) 1_455
O5 Na1 2.475(2) 4_565
O6 Zn1 1.9504(18) 4_565
O6 Na1 2.369(2) 4_665
C1 C2 1.535(4) 3
C2 C1 1.535(4) 3
