#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:11:47 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180380 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/49/7204956.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_7204956
loop_
_publ_author_name
'Choudhury, Amitava'
'Neeraj, S.'
'Natarajan, Srinivasan'
'Rao, C. N. R.'
_publ_section_title
;
 Transformations of the low-dimensional zinc phosphates to complex
 open-framework structures. Part 2: one-dimensional ladder to two- and
 three-dimensional structures
;
_journal_issue                   5
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              1537
_journal_paper_doi               10.1039/b010001n
_journal_volume                  11
_journal_year                    2001
_chemical_formula_sum            'C3 H15 N2 O12 P3 Zn2'
_chemical_formula_weight         494.82
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 93.571(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            3
_cell_length_a                   8.6145(9)
_cell_length_b                   9.6187(10)
_cell_length_c                   17.038(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1409.0(3)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       'ω 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  0.0752
_diffrn_reflns_av_sigmaI/netI    0.0941
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5730
_diffrn_reflns_theta_max         23.38
_diffrn_reflns_theta_min         2.37
_exptl_absorpt_coefficient_mu    2.858
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.749
_exptl_crystal_F_000             744
_refine_diff_density_max         0.788
_refine_diff_density_min         -0.971
_refine_diff_density_rms         0.215
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.068
_refine_ls_goodness_of_fit_obs   0.961
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2037
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_restrained_S_obs      0.961
_refine_ls_R_factor_all          0.0833
_refine_ls_R_factor_obs          0.0448
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0669P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1368
_refine_ls_wR_factor_obs         0.1013
_reflns_number_observed          1438
_reflns_number_total             2037
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b010001n.txt
_cod_data_source_block           datam_compound_IX
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/adriana/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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0669P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0669P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7204956
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Zn1 Zn 0.67658(12) 0.13244(11) 0.52121(6) 0.0153(3) Uani 1 d . .
Zn2 Zn 1.24083(13) 0.48137(11) 0.52176(6) 0.0151(3) Uani 1 d . .
P1 P 0.5454(3) -0.1030(2) 0.62785(14) 0.0142(6) Uani 1 d . .
P2 P 0.9903(3) 0.2539(2) 0.48918(14) 0.0149(6) Uani 1 d . .
P3 P 1.5559(3) 0.4088(2) 0.60966(14) 0.0134(6) Uani 1 d . .
O1 O 0.5509(8) 0.2766(7) 0.5633(4) 0.030(2) Uani 1 d . .
O2 O 0.6169(8) 0.1240(7) 0.4103(4) 0.027(2) Uani 1 d . .
O3 O 0.8981(7) 0.1603(7) 0.5402(4) 0.026(2) Uani 1 d . .
O4 O 0.6606(7) -0.0501(6) 0.5709(4) 0.017(2) Uani 1 d . .
O5 O 1.1069(7) 0.6319(6) 0.5506(4) 0.021(2) Uani 1 d . .
O6 O 1.3300(8) 0.4852(6) 0.4201(4) 0.022(2) Uani 1 d . .
O7 O 1.1318(7) 0.3083(6) 0.5378(3) 0.019(2) Uani 1 d . .
O8 O 1.3926(7) 0.4731(6) 0.6121(3) 0.019(2) Uani 1 d . .
O9 O 0.6112(8) -0.2470(6) 0.6619(3) 0.023(2) Uani 1 d . .
H40 H 0.6148(8) -0.3035(6) 0.6260(3) 0.035 Uiso 1 calc R .
O10 O 0.5385(7) -0.0119(6) 0.7005(4) 0.021(2) Uani 1 d . .
O11 O 1.0473(8) 0.1674(7) 0.4180(4) 0.030(2) Uani 1 d . .
H30 H 1.0974(8) 0.2178(7) 0.3901(4) 0.045 Uiso 1 calc R .
O12 O 1.6112(7) 0.3745(6) 0.6966(4) 0.024(2) Uani 1 d . .
H20 H 1.6144(7) 0.4463(6) 0.7227(4) 0.036 Uiso 1 calc R .
N1 N 0.7606(9) 0.3349(8) 0.2922(5) 0.023(2) Uani 1 d . .
H3 H 0.6898(9) 0.3942(8) 0.3082(5) 0.034 Uiso 1 calc R .
H2 H 0.7981(9) 0.2844(8) 0.3329(5) 0.034 Uiso 1 calc R .
H1 H 0.7168(9) 0.2790(8) 0.2556(5) 0.034 Uiso 1 calc R .
N2 N 1.2696(9) 0.3225(8) 0.1741(5) 0.027(2) Uani 1 d . .
H12 H 1.3427(9) 0.3777(8) 0.1566(5) 0.041 Uiso 1 calc R .
H11 H 1.2344(9) 0.2660(8) 0.1356(5) 0.041 Uiso 1 calc R .
H10 H 1.3097(9) 0.2722(8) 0.2143(5) 0.041 Uiso 1 calc R .
C1 C 0.8903(11) 0.4142(10) 0.2586(6) 0.022(2) Uani 1 d . .
H5 H 0.8485(11) 0.4705(10) 0.2150(6) 0.027 Uiso 1 calc R .
H4 H 0.9362(11) 0.4764(10) 0.2984(6) 0.027 Uiso 1 calc R .
C2 C 1.0131(11) 0.3210(9) 0.2306(5) 0.018(2) Uani 1 d . .
H7 H 0.9696(11) 0.2611(9) 0.1891(5) 0.022 Uiso 1 calc R .
H6 H 1.0545(11) 0.2629(9) 0.2735(5) 0.022 Uiso 1 calc R .
C3 C 1.1392(11) 0.4084(11) 0.2006(6) 0.029(3) Uani 1 d . .
H9 H 1.0970(11) 0.4644(11) 0.1570(6) 0.034 Uiso 1 calc R .
H8 H 1.1783(11) 0.4710(11) 0.2419(6) 0.034 Uiso 1 calc R .
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
O1 Zn1 O2 105.8(3) . . ?
O1 Zn1 O3 114.2(3) . . ?
O2 Zn1 O3 111.7(3) . . ?
O1 Zn1 O4 115.4(3) . . ?
O2 Zn1 O4 111.4(3) . . ?
O3 Zn1 O4 98.5(3) . . ?
O5 Zn2 O6 119.3(3) . . ?
O5 Zn2 O7 107.8(3) . . ?
O6 Zn2 O7 111.4(3) . . ?
O5 Zn2 O8 102.2(3) . . ?
O6 Zn2 O8 114.9(3) . . ?
O7 Zn2 O8 99.2(3) . . ?
O2 P1 O4 113.1(4) 3_656 . ?
O2 P1 O10 110.1(4) 3_656 . ?
O4 P1 O10 112.8(4) . . ?
O2 P1 O9 109.7(4) 3_656 . ?
O4 P1 O9 107.0(3) . . ?
O10 P1 O9 103.6(4) . . ?
O3 P2 O5 113.2(4) . 3_766 ?
O3 P2 O7 108.9(3) . . ?
O5 P2 O7 113.3(4) 3_766 . ?
O3 P2 O11 109.2(4) . . ?
O5 P2 O11 103.3(4) 3_766 . ?
O7 P2 O11 108.8(4) . . ?
O1 P3 O6 113.0(4) 1_655 3_866 ?
O1 P3 O8 111.0(4) 1_655 . ?
O6 P3 O8 110.4(4) 3_866 . ?
O1 P3 O12 108.6(4) 1_655 . ?
O6 P3 O12 107.0(4) 3_866 . ?
O8 P3 O12 106.5(4) . . ?
P3 O1 Zn1 144.1(5) 1_455 . ?
P1 O2 Zn1 127.4(4) 3_656 . ?
P2 O3 Zn1 122.3(4) . . ?
P1 O4 Zn1 130.0(4) . . ?
P2 O5 Zn2 138.7(4) 3_766 . ?
P3 O6 Zn2 127.6(4) 3_866 . ?
P2 O7 Zn2 126.6(4) . . ?
P3 O8 Zn2 124.2(4) . . ?
P1 O9 H40 109.5(2) . . ?
P2 O11 H30 109.5(3) . . ?
P3 O12 H20 109.5(2) . . ?
C1 N1 H3 109.5(5) . . ?
C1 N1 H2 109.5(5) . . ?
H3 N1 H2 109.5 . . ?
C1 N1 H1 109.5(5) . . ?
H3 N1 H1 109.5 . . ?
H2 N1 H1 109.5 . . ?
C3 N2 H12 109.5(5) . . ?
C3 N2 H11 109.5(5) . . ?
H12 N2 H11 109.5 . . ?
C3 N2 H10 109.5(5) . . ?
H12 N2 H10 109.5 . . ?
H11 N2 H10 109.5 . . ?
C2 C1 N1 112.2(7) . . ?
C2 C1 H5 109.2(5) . . ?
N1 C1 H5 109.2(5) . . ?
C2 C1 H4 109.2(5) . . ?
N1 C1 H4 109.2(5) . . ?
H5 C1 H4 107.9 . . ?
C1 C2 C3 108.5(7) . . ?
C1 C2 H7 110.0(5) . . ?
C3 C2 H7 110.0(5) . . ?
C1 C2 H6 110.0(5) . . ?
C3 C2 H6 110.0(5) . . ?
H7 C2 H6 108.4 . . ?
N2 C3 C2 111.8(8) . . ?
N2 C3 H9 109.3(5) . . ?
C2 C3 H9 109.3(5) . . ?
N2 C3 H8 109.3(5) . . ?
C2 C3 H8 109.3(5) . . ?
H9 C3 H8 107.9 . . ?
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 O1 1.925(6) . ?
Zn1 O2 1.929(6) . ?
Zn1 O3 1.934(6) . ?
Zn1 O4 1.958(5) . ?
Zn2 O5 1.933(6) . ?
Zn2 O6 1.938(6) . ?
Zn2 O7 1.939(6) . ?
Zn2 O8 1.958(6) . ?
P1 O2 1.518(7) 3_656 ?
P1 O4 1.519(6) . ?
P1 O10 1.520(6) . ?
P1 O9 1.593(6) . ?
P2 O3 1.511(6) . ?
P2 O5 1.515(6) 3_766 ?
P2 O7 1.523(6) . ?
P2 O11 1.575(6) . ?
P3 O1 1.497(7) 1_655 ?
P3 O6 1.525(6) 3_866 ?
P3 O8 1.539(7) . ?
P3 O12 1.563(6) . ?
O1 P3 1.497(7) 1_455 ?
O2 P1 1.518(7) 3_656 ?
O5 P2 1.515(6) 3_766 ?
O6 P3 1.525(6) 3_866 ?
O9 H40 0.82 . ?
O11 H30 0.82 . ?
O12 H20 0.82 . ?
N1 C1 1.496(11) . ?
N1 H3 0.89 . ?
N1 H2 0.89 . ?
N1 H1 0.89 . ?
N2 C3 1.488(11) . ?
N2 H12 0.89 . ?
N2 H11 0.89 . ?
N2 H10 0.89 . ?
C1 C2 1.488(12) . ?
C1 H5 0.97 . ?
C1 H4 0.97 . ?
C2 C3 1.489(13) . ?
C2 H7 0.97 . ?
C2 H6 0.97 . ?
C3 H9 0.97 . ?
C3 H8 0.97 . ?
