#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:40:51 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179802 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/98/7009888.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_7009888
loop_
_publ_author_name
'Neeraj, S.'
'Natarajan, Srinivasan'
'Rao, C. N. R.'
_publ_section_title
;
 Zn4O4 tetrameric clusters in a zinc phosphate with channels
;
_journal_issue                   15
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2499
_journal_paper_doi               10.1039/b004245p
_journal_year                    2000
_chemical_formula_sum            'C4 H16 N3 O16 P4 Zn5'
_chemical_formula_weight         812.93
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 111.8850(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.9346(5)
_cell_length_b                   7.4039(3)
_cell_length_c                   16.2092(6)
_cell_measurement_temperature    293(2)
_cell_volume                     1774.52(11)
_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  0.0556
_diffrn_reflns_av_sigmaI/netI    0.0706
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7021
_diffrn_reflns_theta_max         23.29
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    7.117
_exptl_crystal_density_diffrn    3.043
_exptl_crystal_F_000             1596
_refine_diff_density_max         1.873
_refine_diff_density_min         -1.131
_refine_diff_density_rms         0.237
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.061
_refine_ls_goodness_of_fit_obs   1.110
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         2548
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.059
_refine_ls_restrained_S_obs      1.107
_refine_ls_R_factor_all          0.0764
_refine_ls_R_factor_obs          0.0450
_refine_ls_shift/esd_max         -0.004
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0381P)²+11.4766P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1064
_refine_ls_wR_factor_obs         0.0937
_reflns_number_observed          1873
_reflns_number_total             2548
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b004245p.txt
_cod_data_source_block           sad
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0381P)^2^+11.4766P] 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^)+(0.0381P)^2^+11.4766P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               7009888
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Zn1 Zn 1.38239(8) 0.5695(2) -0.50090(7) 0.0231(3) Uani 1 d . .
Zn2 Zn 1.27152(8) 0.0233(2) -0.34681(7) 0.0174(3) Uani 1 d . .
Zn3 Zn 1.25506(8) 0.5741(2) -0.37277(8) 0.0198(3) Uani 1 d . .
Zn4 Zn 1.40192(8) 0.0140(2) -0.46829(8) 0.0188(3) Uani 1 d . .
Zn5 Zn 0.95924(7) 0.1474(2) -0.28852(7) 0.0170(3) Uani 1 d . .
P1 P 1.1370(2) 0.2766(3) -0.3100(2) 0.0148(6) Uani 1 d . .
P2 P 1.4166(2) 0.3187(3) -0.3337(2) 0.0176(6) Uani 1 d . .
P3 P 0.9339(2) 0.2508(3) -0.1107(2) 0.0148(6) Uani 1 d . .
P4 P 0.7811(2) 0.1677(3) -0.4683(2) 0.0135(6) Uani 1 d . .
O1 O 1.4106(5) 0.4366(9) -0.5877(4) 0.026(2) Uani 1 d . .
O2 O 1.2811(4) 0.7281(9) -0.5671(4) 0.018(2) Uani 1 d . .
O3 O 1.3571(5) 0.4659(9) -0.3989(5) 0.028(2) Uani 1 d . .
O4 O 1.4637(4) 0.7778(9) -0.4400(4) 0.024(2) Uani 1 d . .
O5 O 1.3568(4) 0.2152(9) -0.2964(4) 0.021(2) Uani 1 d . .
O6 O 1.1560(4) 0.0964(9) -0.3463(4) 0.024(2) Uani 1 d . .
O7 O 1.3082(4) -0.2180(9) -0.2919(4) 0.020(2) Uani 1 d . .
O8 O 1.2778(4) -0.0190(9) -0.4663(4) 0.019(2) Uani 1 d . .
O9 O 1.1650(4) 0.4385(9) -0.3511(4) 0.023(2) Uani 1 d . .
O10 O 1.1805(4) 0.7102(9) -0.4777(4) 0.021(2) Uani 1 d . .
O11 O 1.4592(4) 0.1998(9) -0.3837(5) 0.027(2) Uani 1 d . .
O12 O 1.3834(5) 0.0995(9) -0.5856(4) 0.026(2) Uani 1 d . .
O13 O 0.9110(4) 0.2636(8) -0.2105(4) 0.018(2) Uani 1 d . .
O14 O 1.0363(4) 0.2952(8) -0.3282(4) 0.018(2) Uani 1 d . .
O15 O 1.0087(5) -0.0898(9) -0.2422(5) 0.031(2) Uani 1 d . .
O16 O 0.8564(4) 0.0736(9) -0.3942(4) 0.021(2) Uani 1 d . .
N1 N 0.8004(23) 0.8554(29) -0.2257(24) 0.166(16) Uiso 0.58(2) d PD .
N1A N 0.7608(14) 0.5401(32) -0.2327(18) 0.067(10) Uiso 0.42(2) d PD .
C1 C 0.8236(9) 0.6728(20) -0.2512(8) 0.063(4) Uiso 1 d D .
C2 C 0.8211(8) 0.6460(26) -0.3445(9) 0.094(6) Uiso 1 d D .
N2 N 0.9148(8) 0.6600(20) -0.3451(8) 0.087(4) Uiso 1 d D .
C3 C 0.9120(9) 0.6821(25) -0.4381(8) 0.092(6) Uiso 1 d D .
C4 C 1.0044(9) 0.7355(20) -0.4355(11) 0.078(5) Uiso 1 d D .
N3 N 0.9995(24) 0.9329(23) -0.4576(22) 0.148(14) Uiso 0.58(2) d PD .
N3A N 1.0173(20) 0.5765(30) -0.4870(19) 0.079(12) Uiso 0.42(2) d PD .
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 106.2(3) . . ?
O1 Zn1 O3 126.2(3) . . ?
O2 Zn1 O3 107.7(3) . . ?
O1 Zn1 O4 118.1(3) . . ?
O2 Zn1 O4 93.3(3) . . ?
O3 Zn1 O4 100.4(3) . . ?
O6 Zn2 O5 108.4(3) . . ?
O6 Zn2 O7 112.0(3) . . ?
O5 Zn2 O7 115.5(3) . . ?
O6 Zn2 O8 116.2(3) . . ?
O5 Zn2 O8 104.2(3) . . ?
O7 Zn2 O8 100.4(3) . . ?
O9 Zn3 O10 100.3(3) . . ?
O9 Zn3 O7 117.0(3) . 1_565 ?
O10 Zn3 O7 98.4(3) . 1_565 ?
O9 Zn3 O3 124.2(3) . . ?
O10 Zn3 O3 107.5(3) . . ?
O7 Zn3 O3 105.7(3) 1_565 . ?
O11 Zn4 O12 109.2(3) . . ?
O11 Zn4 O4 114.0(3) . 1_545 ?
O12 Zn4 O4 113.7(3) . 1_545 ?
O11 Zn4 O8 106.6(3) . . ?
O12 Zn4 O8 105.5(3) . . ?
O4 Zn4 O8 107.3(3) 1_545 . ?
O13 Zn5 O14 115.4(3) . . ?
O13 Zn5 O15 110.8(3) . . ?
O14 Zn5 O15 115.0(3) . . ?
O13 Zn5 O16 107.0(3) . . ?
O14 Zn5 O16 107.3(3) . . ?
O15 Zn5 O16 99.9(3) . . ?
O9 P1 O14 107.7(4) . . ?
O9 P1 O6 112.8(4) . . ?
O14 P1 O6 110.4(4) . . ?
O9 P1 O7 107.8(4) . 2_754 ?
O14 P1 O7 109.6(4) . 2_754 ?
O6 P1 O7 108.5(4) . 2_754 ?
O5 P2 O15 108.8(4) . 2_754 ?
O5 P2 O11 113.2(4) . . ?
O15 P2 O11 108.7(4) 2_754 . ?
O5 P2 O3 108.0(4) . . ?
O15 P2 O3 109.4(4) 2_754 . ?
O11 P2 O3 108.8(4) . . ?
O12 P3 O1 113.6(4) 4_566 4_566 ?
O12 P3 O13 107.4(4) 4_566 . ?
O1 P3 O13 109.5(4) 4_566 . ?
O12 P3 O4 109.0(4) 4_566 2_744 ?
O1 P3 O4 107.2(4) 4_566 2_744 ?
O13 P3 O4 110.2(4) . 2_744 ?
O16 P4 O2 111.6(4) . 3_764 ?
O16 P4 O10 110.9(4) . 3_764 ?
O2 P4 O10 111.7(4) 3_764 3_764 ?
O16 P4 O8 108.0(4) . 3_754 ?
O2 P4 O8 107.4(4) 3_764 3_754 ?
O10 P4 O8 107.0(4) 3_764 3_754 ?
P3 O1 Zn1 143.2(4) 4_665 . ?
P4 O2 Zn1 127.9(4) 3_764 . ?
P2 O3 Zn3 118.2(4) . . ?
P2 O3 Zn1 124.6(4) . . ?
Zn3 O3 Zn1 117.0(3) . . ?
P3 O4 Zn4 125.1(4) 2_754 1_565 ?
P3 O4 Zn1 121.3(4) 2_754 . ?
Zn4 O4 Zn1 112.9(3) 1_565 . ?
P2 O5 Zn2 130.8(4) . . ?
P1 O6 Zn2 125.0(4) . . ?
P1 O7 Zn2 117.0(4) 2_744 . ?
P1 O7 Zn3 127.7(4) 2_744 1_545 ?
Zn2 O7 Zn3 114.7(3) . 1_545 ?
P4 O8 Zn2 121.9(4) 3_754 . ?
P4 O8 Zn4 114.8(4) 3_754 . ?
Zn2 O8 Zn4 113.7(3) . . ?
P1 O9 Zn3 150.4(4) . . ?
P4 O10 Zn3 123.9(4) 3_764 . ?
P2 O11 Zn4 127.6(4) . . ?
P3 O12 Zn4 127.4(4) 4_665 . ?
P3 O13 Zn5 132.7(4) . . ?
P1 O14 Zn5 129.8(4) . . ?
P2 O15 Zn5 142.6(5) 2_744 . ?
P4 O16 Zn5 136.3(4) . . ?
C1 N1 N1A 142.6(26) . 2_654 ?
C1 N1A N1 141.6(23) . 2_644 ?
N1 C1 N1A 106.3(21) . . ?
N1 C1 C2 118.5(19) . . ?
N1A C1 C2 109.9(15) . . ?
N2 C2 C1 110.1(11) . . ?
C2 N2 C3 110.9(10) . . ?
N2 C3 C4 109.6(11) . . ?
N3 C4 N3A 129.6(22) . . ?
N3 C4 C3 106.6(18) . . ?
N3A C4 C3 96.5(16) . . ?
C4 N3 N3 138.4(34) . 3_774 ?
N3A N3A C4 139.2(35) 3_764 . ?
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 1.902(6) . ?
Zn1 O2 1.960(6) . ?
Zn1 O3 1.995(7) . ?
Zn1 O4 2.019(7) . ?
Zn2 O6 1.921(7) . ?
Zn2 O5 1.925(6) . ?
Zn2 O7 1.985(7) . ?
Zn2 O8 2.001(6) . ?
Zn3 O9 1.889(6) . ?
Zn3 O10 1.953(6) . ?
Zn3 O7 1.994(6) 1_565 ?
Zn3 O3 1.995(7) . ?
Zn4 O11 1.916(7) . ?
Zn4 O12 1.920(7) . ?
Zn4 O4 1.975(7) 1_545 ?
Zn4 O8 2.005(7) . ?
Zn5 O13 1.912(6) . ?
Zn5 O14 1.926(6) . ?
Zn5 O15 1.957(7) . ?
Zn5 O16 1.957(6) . ?
P1 O9 1.517(7) . ?
P1 O14 1.526(7) . ?
P1 O6 1.533(7) . ?
P1 O7 1.555(7) 2_754 ?
P2 O5 1.514(7) . ?
P2 O15 1.516(7) 2_754 ?
P2 O11 1.518(7) . ?
P2 O3 1.568(7) . ?
P3 O12 1.512(7) 4_566 ?
P3 O1 1.518(7) 4_566 ?
P3 O13 1.524(7) . ?
P3 O4 1.541(7) 2_744 ?
P4 O16 1.514(7) . ?
P4 O2 1.527(7) 3_764 ?
P4 O10 1.534(7) 3_764 ?
P4 O8 1.573(6) 3_754 ?
O1 P3 1.518(7) 4_665 ?
O2 P4 1.527(7) 3_764 ?
O4 P3 1.541(7) 2_754 ?
O4 Zn4 1.975(7) 1_565 ?
O7 P1 1.555(7) 2_744 ?
O7 Zn3 1.994(6) 1_545 ?
O8 P4 1.573(7) 3_754 ?
O10 P4 1.534(7) 3_764 ?
O12 P3 1.512(7) 4_665 ?
O15 P2 1.516(7) 2_744 ?
N1 C1 1.4998(11) . ?
N1 N1A 1.67(3) 2_654 ?
N1A C1 1.5098(11) . ?
N1A N1 1.67(3) 2_644 ?
C1 C2 1.5101(11) . ?
C2 N2 1.5003(11) . ?
N2 C3 1.5002(11) . ?
C3 C4 1.5100(11) . ?
C4 N3 1.4999(11) . ?
C4 N3A 1.5002(11) . ?
N3 N3 1.70(5) 3_774 ?
N3A N3A 1.26(4) 3_764 ?
