#------------------------------------------------------------------------------
#$Date: 2017-03-02 19:20:33 +0200 (Thu, 02 Mar 2017) $
#$Revision: 192782 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/43/4314316.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_4314316
loop_
_publ_author_name
'Srinivasan Natarajan'
'Leo van Wüllen'
'Wilhelm Klein'
'Martin Jansen'
_publ_contact_author             'Jansen, Martin'
_publ_contact_author_address
;     Max-Planck-Institut für Festkörperforschung
      Heisenbergstr. 1
      70569 Stuttgart
      Germany
;
_publ_contact_author_fax         +49-711-689-1502
_publ_contact_author_phone       +49-711-689-1500
_publ_section_title
;
 Synthesis of a Single Four-Ring (S4R) Molecular Zinc Phosphate and Its
 Assembly to an Extended Polymeric Structure: A Single-Crystal and in-Situ
 MAS NMR Investigation
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6265
_journal_page_last               6273
_journal_paper_doi               10.1021/ic0301831
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C9 H22 N3 O14 P3 Zn2'
_chemical_formula_weight         619.95
_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
_cell_angle_alpha                93.3410(10)
_cell_angle_beta                 101.061(2)
_cell_angle_gamma                98.5830(10)
_cell_formula_units_Z            2
_cell_length_a                   8.6833(7)
_cell_length_b                   9.9969(8)
_cell_length_c                   12.0937(10)
_cell_measurement_temperature    293(2)
_cell_volume                     1014.67(14)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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  0.0197
_diffrn_reflns_av_sigmaI/netI    0.0402
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4241
_diffrn_reflns_theta_max         23.29
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    2.677
_exptl_crystal_density_diffrn    2.029
_exptl_crystal_F_000             628
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.029
_refine_ls_goodness_of_fit_obs   1.069
_refine_ls_matrix_type           full
_refine_ls_number_parameters     296
_refine_ls_number_reflns         2842
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.029
_refine_ls_restrained_S_obs      1.069
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_obs          0.0281
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0354P)²+0.4519P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0722
_refine_ls_wR_factor_obs         0.0686
_reflns_number_observed          2428
_reflns_number_total             2842
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic0301831_si2_1.cif
_cod_data_source_block           sn188
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0354P)^2^+0.4519P] 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^)+(0.0354P)^2^+0.4519P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

The following automatic conversions were performed:
data name '_publ_contact_address' replaced with
'_publ_contact_author_address' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 4998 2017-03-02 13:24:31Z antanas 
;
_cod_database_code               4314316
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Zn1 Zn 0.12990(5) 0.36819(4) 0.11276(3) 0.01926(14) Uani 1 d . .
Zn2 Zn 0.69484(5) 0.11284(4) 0.08546(3) 0.01889(13) Uani 1 d . .
P1 P 0.17900(11) 0.68529(9) 0.08880(8) 0.0185(2) Uani 1 d . .
P2 P 0.35065(11) 0.13284(9) 0.10567(8) 0.0173(2) Uani 1 d . .
P3 P 0.98848(11) 0.19602(10) 0.29051(8) 0.0194(2) Uani 1 d . .
O1 O -0.0002(3) 0.6683(3) 0.0397(2) 0.0268(6) Uani 1 d . .
O2 O 0.2768(3) 0.7396(3) 0.0059(2) 0.0281(6) Uani 1 d . .
O3 O 0.2280(3) 0.5566(2) 0.1327(2) 0.0264(6) Uani 1 d . .
O4 O 0.2125(3) 0.7881(3) 0.1978(2) 0.0309(7) Uani 1 d . .
H4 H 0.2179(3) 0.8660(3) 0.1792(2) 0.037 Uiso 1 calc R .
O5 O 0.3099(3) 0.2751(2) 0.1079(2) 0.0268(6) Uani 1 d . .
O6 O 0.3325(3) 0.0713(2) -0.0150(2) 0.0261(6) Uani 1 d . .
O7 O 0.2448(3) 0.0421(3) 0.1690(2) 0.0328(7) Uani 1 d . .
O8 O 0.5256(3) 0.1429(3) 0.1668(2) 0.0271(6) Uani 1 d . .
O9 O 1.0307(3) 0.3279(3) 0.2397(2) 0.0297(6) Uani 1 d . .
O10 O 0.8589(3) 0.0956(3) 0.2159(2) 0.0302(6) Uani 1 d . .
O11 O 1.1362(3) 0.1275(3) 0.3277(2) 0.0288(6) Uani 1 d . .
H11 H 1.1586(3) 0.0905(3) 0.2719(2) 0.035 Uiso 1 calc R .
O12 O 0.9387(3) 0.2379(3) 0.4039(2) 0.0323(7) Uani 1 d . .
H12 H 0.8836(3) 0.1728(3) 0.4229(2) 0.039 Uiso 1 calc R .
C1 C 0.6976(5) 0.4587(4) 0.3830(3) 0.0243(9) Uani 1 d . .
C2 C 0.7491(5) 0.4965(4) 0.5001(3) 0.0340(10) Uani 1 d . .
H2 H 0.8276(5) 0.5718(4) 0.5254(3) 0.041 Uiso 1 calc R .
C3 C 0.6843(6) 0.4233(5) 0.5759(4) 0.0415(11) Uani 1 d . .
H3 H 0.7202(6) 0.4481(5) 0.6529(4) 0.050 Uiso 1 calc R .
C4 C 0.5648(6) 0.3116(5) 0.5398(4) 0.0464(12) Uani 1 d . .
H4A H 0.5168(6) 0.2643(5) 0.5916(4) 0.056 Uiso 1 calc R .
C5 C 0.5211(6) 0.2743(5) 0.4297(4) 0.0483(13) Uani 1 d . .
H5 H 0.4442(6) 0.1980(5) 0.4042(4) 0.058 Uiso 1 calc R .
N1 N 0.5874(4) 0.3463(4) 0.3536(3) 0.0378(9) Uani 1 d . .
H1 H 0.5571(4) 0.3184(4) 0.2831(3) 0.045 Uiso 1 calc R .
N2 N 0.7492(4) 0.5288(3) 0.3026(3) 0.0336(8) Uani 1 d . .
C6 C 0.8948(5) 0.6293(4) 0.3249(3) 0.0349(10) Uani 1 d . .
H6A H 0.9720(5) 0.5978(4) 0.2857(3) 0.042 Uiso 1 calc R .
H6B H 0.9401(5) 0.6402(4) 0.4053(3) 0.042 Uiso 1 calc R .
C7 C 0.8599(5) 0.7636(4) 0.2856(3) 0.0376(11) Uani 1 d . .
H7A H 0.7891(5) 0.7989(4) 0.3288(3) 0.045 Uiso 1 calc R .
H7B H 0.9578(5) 0.8284(4) 0.2976(3) 0.045 Uiso 1 calc R .
N3 N 0.7840(4) 0.7450(4) 0.1631(3) 0.0358(9) Uani 1 d . .
H3A H 0.7581(4) 0.8244(4) 0.1405(3) 0.043 Uiso 1 calc R .
H3B H 0.8540(4) 0.7205(4) 0.1228(3) 0.043 Uiso 1 calc R .
C8 C 0.6386(5) 0.6397(5) 0.1398(4) 0.0457(12) Uani 1 d . .
H8A H 0.5963(5) 0.6261(5) 0.0590(4) 0.055 Uiso 1 calc R .
H8B H 0.5584(5) 0.6708(5) 0.1761(4) 0.055 Uiso 1 calc R .
C9 C 0.6740(6) 0.5070(5) 0.1827(3) 0.0443(12) Uani 1 d . .
H9A H 0.5761(6) 0.4425(5) 0.1723(3) 0.053 Uiso 1 calc R .
H9B H 0.7443(6) 0.4699(5) 0.1402(3) 0.053 Uiso 1 calc R .
O13 O 0.4516(6) 0.0642(5) 0.6870(5) 0.0846(15) Uani 1 d D .
H13A H 0.4623(89) -0.0004(58) 0.7348(51) 0.124(28) Uiso 1 d D .
H13B H 0.5004(53) 0.0294(46) 0.6366(32) 0.029(14) Uiso 1 d D .
O14 O 0.2076(5) 0.9597(5) 0.5029(4) 0.0720(12) Uani 1 d D .
H14A H 0.1697(68) 1.0095(52) 0.4546(40) 0.078(20) Uiso 1 d D .
H14B H 0.2912(58) 1.0023(65) 0.5509(48) 0.110(27) Uiso 1 d D .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H H 0.0000 0.0000 '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'
P P 0.1023 0.0942 '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'
C C 0.0033 0.0016 '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'
