#------------------------------------------------------------------------------
#$Date: 2016-02-09 20:42:54 +0200 (Tue, 09 Feb 2016) $
#$Revision: 176292 $
#$URL: svn://www.crystallography.net/cod/cif/6/00/04/6000489.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_6000489
loop_
_publ_author_name
'Amitava Choudhury'
'Srinivasan Natarajan'
'C. N. R. Rao'
_publ_section_title
;
 Formation of one-, two-, and three-dimensional open-framework zinc
 phosphates in the presence of a tetramine
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4295
_journal_page_last               4304
_journal_paper_doi               10.1021/ic000366c
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C3 H14 N2 O12 P3 Zn2'
_chemical_formula_weight         493.81
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_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
_cell_angle_alpha                98.6540(10)
_cell_angle_beta                 101.274(2)
_cell_angle_gamma                115.7910(10)
_cell_formula_units_Z            2
_cell_length_a                   7.5151(6)
_cell_length_b                   8.2553(7)
_cell_length_c                   12.9115(11)
_cell_measurement_temperature    293(2)
_cell_volume                     681.69(10)
_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  0.0275
_diffrn_reflns_av_sigmaI/netI    0.0542
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2853
_diffrn_reflns_theta_max         23.27
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    3.938
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    2.406
_exptl_crystal_F_000             494
_refine_diff_density_max         0.633
_refine_diff_density_min         -0.859
_refine_diff_density_rms         0.168
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.047
_refine_ls_goodness_of_fit_obs   1.045
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         1910
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_restrained_S_obs      1.045
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_obs          0.0345
_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)+(0.0619P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1017
_refine_ls_wR_factor_obs         0.0928
_reflns_number_observed          1628
_reflns_number_total             1910
_reflns_observed_criterion       >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0619P)^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^)+(0.0619P)^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_database_code               6000489
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 0.40696(10) 0.23211(8) -0.00331(5) 0.0153(2) Uani 1 d . .
Zn2 Zn 0.16836(9) 0.60046(8) -0.31855(5) 0.0145(2) Uani 1 d . .
P1 P 0.4269(2) 0.4326(2) -0.19402(11) 0.0130(3) Uani 1 d . .
P2 P 0.8143(2) 0.2023(2) 0.08455(11) 0.0143(4) Uani 1 d . .
P3 P 0.2978(2) 0.6376(2) -0.53136(11) 0.0148(4) Uani 1 d . .
O1 O 0.1874(6) -0.0212(5) -0.0380(3) 0.0214(9) Uani 1 d . .
O2 O 0.6722(6) 0.2435(6) 0.0040(3) 0.0231(9) Uani 1 d . .
O3 O 0.3168(6) 0.3391(5) -0.1153(3) 0.0200(9) Uani 1 d . .
O4 O 0.4004(6) 0.3688(5) 0.1355(3) 0.0201(9) Uani 1 d . .
O5 O 0.2277(7) 0.7928(6) -0.1947(3) 0.0307(11) Uani 1 d . .
O6 O 0.2873(6) 0.7239(5) -0.4229(3) 0.0250(10) Uani 1 d . .
O7 O 0.2726(6) 0.4266(5) -0.2927(3) 0.0242(10) Uani 1 d . .
O8 O -0.1214(6) 0.3932(5) -0.3721(3) 0.0212(9) Uani 1 d . .
O9 O 0.5255(6) 0.3132(5) -0.2407(3) 0.0205(9) Uani 1 d . .
H40 H 0.6101(6) 0.3126(5) -0.1901(3) 0.031 Uiso 1 calc R .
O10 O 1.0369(6) 0.3665(5) 0.0965(4) 0.0317(11) Uani 1 d . .
H30 H 1.0432(6) 0.4672(5) 0.1207(4) 0.048 Uiso 1 calc R .
O11 O 0.5054(6) 0.7499(6) -0.5501(3) 0.0328(11) Uani 1 d . .
O12 O 0.2606(7) 0.4318(6) -0.5342(4) 0.0329(11) Uani 1 d . .
H20 H 0.3500(7) 0.4361(6) -0.4842(4) 0.049 Uiso 1 calc R .
N2 N 0.8643(7) 0.0209(6) -0.3946(4) 0.0183(11) Uani 1 d . .
H9 H 0.7369(7) -0.0513(6) -0.4420(4) 0.022 Uiso 1 calc R .
H8 H 0.8926(7) 0.1407(6) -0.3854(4) 0.022 Uiso 1 calc R .
N1 N 0.8755(7) 0.2513(7) -0.1710(4) 0.0211(11) Uani 1 d . .
H3 H 0.8037(7) 0.2867(7) -0.1346(4) 0.032 Uiso 1 calc R .
H2 H 0.8989(7) 0.3111(7) -0.2229(4) 0.032 Uiso 1 calc R .
H1 H 0.9955(7) 0.2787(7) -0.1249(4) 0.032 Uiso 1 calc R .
C1 C 0.7539(9) 0.0435(8) -0.2232(5) 0.0235(14) Uani 1 d . .
H5 H 0.6221(9) 0.0141(8) -0.2723(5) 0.028 Uiso 1 calc R .
H4 H 0.7264(9) -0.0209(8) -0.1666(5) 0.028 Uiso 1 calc R .
C2 C 0.8673(10) -0.0260(8) -0.2866(5) 0.0225(14) Uani 1 d . .
H6 H 1.0098(10) 0.0278(8) -0.2423(5) 0.027 Uiso 1 calc R .
H7 H 0.8053(10) -0.1605(8) -0.2994(5) 0.027 Uiso 1 calc R .
C3 C 1.0180(9) -0.0079(8) -0.4418(5) 0.0216(13) Uani 1 d . .
H10 H 1.0034(9) -0.1302(8) -0.4407(5) 0.026 Uiso 1 calc R .
H11 H 1.1571(9) 0.0853(8) -0.3983(5) 0.026 Uiso 1 calc R .
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 112.1(2) . . ?
O1 Zn1 O3 105.1(2) . . ?
O2 Zn1 O3 114.2(2) . . ?
O1 Zn1 O4 106.7(2) . . ?
O2 Zn1 O4 113.5(2) . . ?
O3 Zn1 O4 104.5(2) . . ?
O5 Zn2 O6 106.4(2) . . ?
O5 Zn2 O7 116.7(2) . . ?
O6 Zn2 O7 108.5(2) . . ?
O5 Zn2 O8 115.7(2) . . ?
O6 Zn2 O8 118.2(2) . . ?
O7 Zn2 O8 91.1(2) . . ?
O7 P1 O3 110.7(2) . . ?
O7 P1 O4 112.2(2) . 2_665 ?
O3 P1 O4 111.3(2) . 2_665 ?
O7 P1 O9 106.1(2) . . ?
O3 P1 O9 107.7(2) . . ?
O4 P1 O9 108.7(2) 2_665 . ?
O5 P2 O1 111.0(2) 2_665 2_655 ?
O5 P2 O2 112.9(2) 2_665 . ?
O1 P2 O2 112.7(2) 2_655 . ?
O5 P2 O10 110.5(2) 2_665 . ?
O1 P2 O10 106.6(2) 2_655 . ?
O2 P2 O10 102.6(2) . . ?
O6 P3 O11 111.9(2) . . ?
O6 P3 O8 112.7(2) . 2_564 ?
O11 P3 O8 110.5(2) . 2_564 ?
O6 P3 O12 108.8(2) . . ?
O11 P3 O12 109.2(3) . . ?
O8 P3 O12 103.3(2) 2_564 . ?
P2 O1 Zn1 129.1(2) 2_655 . ?
P2 O2 Zn1 132.9(3) . . ?
P1 O3 Zn1 129.5(2) . . ?
P1 O4 Zn1 120.0(2) 2_665 . ?
P2 O5 Zn2 134.9(3) 2_665 . ?
P3 O6 Zn2 128.4(2) . . ?
P1 O7 Zn2 131.5(2) . . ?
P3 O8 Zn2 128.6(2) 2_564 . ?
P1 O9 H40 109.47(15) . . ?
P2 O10 H30 109.5(2) . . ?
P3 O12 H20 109.5(2) . . ?
C3 N2 C2 111.8(4) . . ?
C3 N2 H9 109.3(3) . . ?
C2 N2 H9 109.3(3) . . ?
C3 N2 H8 109.3(3) . . ?
C2 N2 H8 109.3(3) . . ?
H9 N2 H8 107.9 . . ?
C1 N1 H3 109.5(3) . . ?
C1 N1 H2 109.5(3) . . ?
H3 N1 H2 109.5 . . ?
C1 N1 H1 109.5(3) . . ?
H3 N1 H1 109.5 . . ?
H2 N1 H1 109.5 . . ?
N1 C1 C2 112.2(5) . . ?
N1 C1 H5 109.2(3) . . ?
C2 C1 H5 109.2(3) . . ?
N1 C1 H4 109.2(3) . . ?
C2 C1 H4 109.2(3) . . ?
H5 C1 H4 107.9 . . ?
N2 C2 C1 113.5(5) . . ?
N2 C2 H6 108.9(3) . . ?
C1 C2 H6 108.9(3) . . ?
N2 C2 H7 108.9(3) . . ?
C1 C2 H7 108.9(3) . . ?
H6 C2 H7 107.7 . . ?
N2 C3 C3 109.3(6) . 2_754 ?
N2 C3 H10 109.8(3) . . ?
C3 C3 H10 109.8(5) 2_754 . ?
N2 C3 H11 109.8(3) . . ?
C3 C3 H11 109.8(4) 2_754 . ?
H10 C3 H11 108.3 . . ?
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 1.929(4) . ?
Zn1 O2 1.937(4) . ?
Zn1 O3 1.963(4) . ?
Zn1 O4 1.991(4) . ?
Zn2 O5 1.902(4) . ?
Zn2 O6 1.936(4) . ?
Zn2 O7 1.951(4) . ?
Zn2 O8 1.990(4) . ?
P1 O7 1.524(4) . ?
P1 O3 1.524(4) . ?
P1 O4 1.528(4) 2_665 ?
P1 O9 1.586(4) . ?
P2 O5 1.514(4) 2_665 ?
P2 O1 1.519(4) 2_655 ?
P2 O2 1.525(4) . ?
P2 O10 1.588(4) . ?
P3 O6 1.505(4) . ?
P3 O11 1.520(4) . ?
P3 O8 1.530(4) 2_564 ?
P3 O12 1.591(4) . ?
O1 P2 1.519(4) 2_655 ?
O4 P1 1.528(4) 2_665 ?
O5 P2 1.514(4) 2_665 ?
O8 P3 1.530(4) 2_564 ?
O9 H40 0.82 . ?
O10 H30 0.82 . ?
O12 H20 0.82 . ?
N2 C3 1.495(7) . ?
N2 C2 1.502(7) . ?
N2 H9 0.90 . ?
N2 H8 0.90 . ?
N1 C1 1.510(7) . ?
N1 H3 0.89 . ?
N1 H2 0.89 . ?
N1 H1 0.89 . ?
C1 C2 1.511(8) . ?
C1 H5 0.97 . ?
C1 H4 0.97 . ?
C2 H6 0.97 . ?
C2 H7 0.97 . ?
C3 C3 1.509(11) 2_754 ?
C3 H10 0.97 . ?
C3 H11 0.97 . ?
