#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:11:47 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180380 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/49/7204961.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_7204961
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            'C H5 N O4 P Zn'
_chemical_formula_weight         191.40
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 131.983(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.772(2)
_cell_length_b                   8.8271(14)
_cell_length_c                   10.107(2)
_cell_measurement_temperature    293(2)
_cell_volume                     979.6(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  0.0606
_diffrn_reflns_av_sigmaI/netI    0.0649
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2024
_diffrn_reflns_theta_max         23.32
_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    5.254
_exptl_absorpt_correction_type   SADABS(emperical)
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.595
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.717
_refine_diff_density_min         -0.921
_refine_diff_density_rms         0.184
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.037
_refine_ls_goodness_of_fit_obs   1.121
_refine_ls_matrix_type           full
_refine_ls_number_parameters     73
_refine_ls_number_reflns         711
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_restrained_S_obs      1.121
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_obs          0.0433
_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)+(0.0546P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1022
_refine_ls_wR_factor_obs         0.0961
_reflns_number_observed          554
_reflns_number_total             711
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b010001n.txt
_cod_data_source_block           sad_Compound_IV
_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^)+(0.0546P)^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^)+(0.0546P)^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_cell_volume        979.7(3)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7204961
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.0167(5) 0.0174(6) 0.0142(5) -0.0010(4) 0.0107(4) -0.0006(4)
P1 0.0157(10) 0.0177(12) 0.0134(10) 0.0035(9) 0.0107(9) 0.0014(8)
O1 0.019(3) 0.025(3) 0.025(3) -0.007(2) 0.012(3) -0.006(2)
O2 0.010(2) 0.031(3) 0.019(3) 0.001(2) 0.009(2) 0.003(2)
O3 0.031(3) 0.014(3) 0.023(3) 0.002(2) 0.023(3) 0.000(2)
O4 0.028(3) 0.024(3) 0.019(3) -0.002(2) 0.019(3) -0.003(2)
N1 0.023(4) 0.043(5) 0.036(4) 0.007(4) 0.019(4) 0.004(3)
C1 0.032(5) 0.039(6) 0.037(5) -0.006(4) 0.024(5) -0.013(4)
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 0.35490(7) 0.89772(10) -0.00481(11) 0.0158(4) Uani 1 d . .
P1 P 0.3758(2) 1.1721(2) -0.1895(2) 0.0148(5) Uani 1 d . .
O1 O 0.2039(4) 0.8101(6) -0.2144(7) 0.0249(14) Uani 1 d . .
O2 O 0.4898(4) 0.7759(6) 0.0607(6) 0.0209(13) Uani 1 d . .
O3 O 0.3493(4) 1.1064(5) -0.0770(7) 0.0192(12) Uani 1 d . .
O4 O 0.3557(4) 1.0511(6) -0.3174(6) 0.0211(13) Uani 1 d . .
N1 N 0.3821(5) 0.7116(9) -0.2854(9) 0.034(2) Uani 1 d . .
H3 H 0.3011(5) 0.7065(9) -0.3631(9) 0.052 Uiso 1 calc R .
H2 H 0.4050(5) 0.7983(9) -0.3004(9) 0.052 Uiso 1 calc R .
H1 H 0.4105(5) 0.7076(9) -0.1752(9) 0.052 Uiso 1 calc R .
C1 C 0.4306(7) 0.5844(10) -0.3141(12) 0.035(2) Uani 1 d . .
H5 H 0.3977(7) 0.5883(10) -0.4352(12) 0.042 Uiso 1 calc R .
H4 H 0.4037(7) 0.4904(10) -0.3002(12) 0.042 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 O4 114.3(2) . 6_576 ?
O1 Zn1 O2 108.6(2) . . ?
O4 Zn1 O2 117.4(2) 6_576 . ?
O1 Zn1 O3 103.7(2) . . ?
O4 Zn1 O3 96.7(2) 6_576 . ?
O2 Zn1 O3 115.0(2) . . ?
O1 P1 O3 107.7(3) 4_554 . ?
O1 P1 O4 112.8(3) 4_554 . ?
O3 P1 O4 110.8(3) . . ?
O1 P1 O2 108.2(3) 4_554 5_675 ?
O3 P1 O2 107.9(3) . 5_675 ?
O4 P1 O2 109.3(3) . 5_675 ?
P1 O1 Zn1 149.2(3) 4_544 . ?
P1 O2 Zn1 124.6(3) 5_675 . ?
P1 O3 Zn1 131.2(3) . . ?
P1 O4 Zn1 121.9(3) . 6_575 ?
C1 N1 H3 109.5(4) . . ?
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 . . ?
N1 C1 C1 113.0(6) . 2_654 ?
N1 C1 H5 109.0(5) . . ?
C1 C1 H5 109.0(7) 2_654 . ?
N1 C1 H4 109.0(5) . . ?
C1 C1 H4 109.0(3) 2_654 . ?
H5 C1 H4 107.8 . . ?
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 1.934(5) . ?
Zn1 O4 1.940(5) 6_576 ?
Zn1 O2 1.950(5) . ?
Zn1 O3 1.963(5) . ?
P1 O1 1.511(5) 4_554 ?
P1 O3 1.542(5) . ?
P1 O4 1.544(5) . ?
P1 O2 1.545(5) 5_675 ?
O1 P1 1.511(5) 4_544 ?
O2 P1 1.545(5) 5_675 ?
O4 Zn1 1.940(5) 6_575 ?
N1 C1 1.462(11) . ?
N1 H3 0.89 . ?
N1 H2 0.89 . ?
N1 H1 0.89 . ?
C1 C1 1.53(2) 2_654 ?
C1 H5 0.97 . ?
C1 H4 0.97 . ?
