#------------------------------------------------------------------------------
#$Date: 2016-03-25 12:53:03 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179819 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/15/7011501.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_7011501
loop_
_publ_author_name
'Natarajan, Srinivasan'
_publ_section_title
;
 Synthesis and structure of a layered zinc phosphate--acetate,
 [C5H10NH2]2[Zn(ZnO2CCH3)(PO4)(HPO4)]
;
_journal_issue                   9
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2088
_journal_paper_doi               10.1039/b200642c
_journal_year                    2002
_chemical_formula_sum            'C12 H28 N2 O10 P2 Zn2'
_chemical_formula_weight         553.04
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           2
_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                91.421(2)
_cell_angle_beta                 104.988(2)
_cell_angle_gamma                110.162(2)
_cell_formula_units_Z            2
_cell_length_a                   9.1374(10)
_cell_length_b                   9.1963(11)
_cell_length_c                   12.9915(15)
_cell_measurement_temperature    293(2)
_cell_volume                     982.1(2)
_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  0.0422
_diffrn_reflns_av_sigmaI/netI    0.1090
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4129
_diffrn_reflns_theta_max         23.32
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    2.660
_exptl_crystal_density_diffrn    1.870
_exptl_crystal_F_000             568
_refine_diff_density_max         0.747
_refine_diff_density_min         -0.695
_refine_diff_density_rms         0.198
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.933
_refine_ls_goodness_of_fit_obs   1.019
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         2767
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.996
_refine_ls_restrained_S_obs      1.111
_refine_ls_R_factor_all          0.0877
_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)+(0.0370P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1050
_refine_ls_wR_factor_obs         0.0902
_reflns_number_observed          1801
_reflns_number_total             2767
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b200642c.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^)+(0.0370P)^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^)+(0.0370P)^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               7011501
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 0.24986(10) 0.52302(10) 0.51251(7) 0.0226(3) Uani 1 d . .
Zn2 Zn 0.92905(10) 0.92552(9) 0.63995(7) 0.0223(3) Uani 1 d . .
P1 P 0.6360(2) 0.6287(2) 0.6533(2) 0.0204(5) Uani 1 d . .
P2 P -0.0671(2) 0.2348(2) 0.5041(2) 0.0210(5) Uani 1 d . .
O1 O 0.2159(5) 0.7175(5) 0.5103(4) 0.0314(14) Uani 1 d . .
O2 O 0.2886(6) 0.4878(5) 0.3750(4) 0.0266(13) Uani 1 d . .
O3 O 0.0882(5) 0.3730(5) 0.5667(4) 0.0264(13) Uani 1 d . .
O4 O 0.4540(5) 0.5580(6) 0.6207(4) 0.0354(14) Uani 1 d . .
O5 O 0.9087(6) 1.0942(6) 0.5643(4) 0.0356(14) Uani 1 d . .
O6 O 1.0518(5) 0.8038(5) 0.6075(4) 0.0268(13) Uani 1 d . .
O7 O 1.0444(7) 1.0245(7) 0.7888(4) 0.046(2) Uani 1 d . .
O8 O 0.6993(5) 0.7820(5) 0.6073(4) 0.0238(12) Uani 1 d . .
O9 O 0.6868(6) 0.6614(6) 0.7797(4) 0.0345(14) Uani 1 d . .
H30 H 0.7862 0.7005 0.8027 0.052 Uiso 1 calc R .
O10 O 1.0031(7) 0.8042(8) 0.8641(5) 0.064(2) Uani 1 d . .
C1 C 1.0688(10) 0.9482(12) 0.8661(7) 0.040(2) Uani 1 d . .
C2 C 1.1907(10) 1.0363(10) 0.9706(6) 0.048(3) Uani 1 d . .
H25 H 1.1829 1.1366 0.9821 0.072 Uiso 1 calc R .
H26 H 1.2985 1.0501 0.9675 0.072 Uiso 1 calc R .
H27 H 1.1684 0.9782 1.0287 0.072 Uiso 1 calc R .
N1 N 0.1048(7) 0.5643(8) 0.7439(5) 0.040(2) Uani 1 d D .
H2 H 0.0566 0.6306 0.7160 0.048 Uiso 1 calc R .
H1 H 0.1024 0.5022 0.6884 0.048 Uiso 1 calc R .
C11 C 0.2749(10) 0.6565(13) 0.7987(8) 0.085(4) Uani 1 d D .
H3 H 0.3350 0.6751 0.7458 0.103 Uiso 1 calc R .
H4 H 0.2811 0.7572 0.8280 0.103 Uiso 1 calc R .
C12 C 0.3547(12) 0.5891(16) 0.8842(10) 0.129(6) Uani 1 d D .
H5 H 0.4456 0.6736 0.9318 0.155 Uiso 1 calc R .
H6 H 0.3997 0.5238 0.8527 0.155 Uiso 1 calc R .
C13 C 0.2566(10) 0.4933(11) 0.9517(7) 0.062(3) Uani 1 d D .
H7 H 0.2546 0.5626 1.0084 0.075 Uiso 1 calc R .
H8 H 0.3099 0.4247 0.9854 0.075 Uiso 1 calc R .
C14 C 0.0836(11) 0.3957(14) 0.8893(10) 0.111(5) Uani 1 d D .
H9 H 0.0828 0.2987 0.8576 0.133 Uiso 1 calc R .
H10 H 0.0188 0.3694 0.9395 0.133 Uiso 1 calc R .
C15 C 0.0058(11) 0.4669(14) 0.8051(8) 0.098(5) Uani 1 d D .
H11 H -0.0410 0.5298 0.8371 0.117 Uiso 1 calc R .
H12 H -0.0836 0.3842 0.7551 0.117 Uiso 1 calc R .
N2 N 0.5193(7) 0.8100(7) 0.3962(5) 0.030(2) Uani 1 d . .
H13 H 0.4365 0.7171 0.3810 0.036 Uiso 1 calc R .
H14 H 0.5681 0.8254 0.4674 0.036 Uiso 1 calc R .
C21 C 0.4538(9) 0.9354(9) 0.3670(6) 0.033(2) Uani 1 d . .
H15 H 0.5411 1.0365 0.3901 0.040 Uiso 1 calc R .
H16 H 0.3729 0.9305 0.4040 0.040 Uiso 1 calc R .
C22 C 0.3771(10) 0.9187(10) 0.2464(7) 0.048(3) Uani 1 d . .
H17 H 0.2782 0.8268 0.2257 0.058 Uiso 1 calc R .
H18 H 0.3478 1.0089 0.2289 0.058 Uiso 1 calc R .
C23 C 0.4908(12) 0.9047(11) 0.1826(7) 0.058(3) Uani 1 d . .
H19 H 0.5808 1.0035 0.1934 0.070 Uiso 1 calc R .
H20 H 0.4327 0.8812 0.1067 0.070 Uiso 1 calc R .
C24 C 0.5569(10) 0.7756(10) 0.2178(7) 0.045(2) Uani 1 d . .
H21 H 0.4684 0.6750 0.2003 0.054 Uiso 1 calc R .
H22 H 0.6345 0.7732 0.1796 0.054 Uiso 1 calc R .
C25 C 0.6385(9) 0.8063(10) 0.3373(7) 0.039(2) Uani 1 d . .
H23 H 0.6803 0.7248 0.3594 0.046 Uiso 1 calc R .
H24 H 0.7293 0.9054 0.3544 0.046 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 O3 109.7(2) . . ?
O1 Zn1 O4 107.1(2) . . ?
O3 Zn1 O4 104.1(2) . . ?
O1 Zn1 O2 104.8(2) . . ?
O3 Zn1 O2 124.4(2) . . ?
O4 Zn1 O2 105.7(2) . . ?
O5 Zn2 O6 122.0(2) . . ?
O5 Zn2 O7 103.7(2) . . ?
O6 Zn2 O7 104.8(2) . . ?
O5 Zn2 O8 101.9(2) . . ?
O6 Zn2 O8 107.0(2) . . ?
O7 Zn2 O8 118.4(2) . . ?
O4 P1 O8 112.5(3) . . ?
O4 P1 O2 111.7(3) . 2_666 ?
O8 P1 O2 111.2(3) . 2_666 ?
O4 P1 O9 104.8(3) . . ?
O8 P1 O9 109.4(3) . . ?
O2 P1 O9 106.9(3) 2_666 . ?
O5 P2 O1 108.5(3) 1_445 2_566 ?
O5 P2 O6 110.7(3) 1_445 2_666 ?
O1 P2 O6 108.6(3) 2_566 2_666 ?
O5 P2 O3 110.9(3) 1_445 . ?
O1 P2 O3 109.4(3) 2_566 . ?
O6 P2 O3 108.7(3) 2_666 . ?
P2 O1 Zn1 134.9(3) 2_566 . ?
P1 O2 Zn1 125.8(3) 2_666 . ?
P2 O3 Zn1 129.2(3) . . ?
P1 O4 Zn1 148.2(3) . . ?
P2 O5 Zn2 166.5(4) 1_665 . ?
P2 O6 Zn2 125.9(3) 2_666 . ?
C1 O7 Zn2 123.1(6) . . ?
P1 O8 Zn2 126.6(3) . . ?
P1 O9 H30 109.5 . . ?
O10 C1 O7 125.7(8) . . ?
O10 C1 C2 116.4(8) . . ?
O7 C1 C2 117.9(8) . . ?
C1 C2 H25 109.5 . . ?
C1 C2 H26 109.5 . . ?
H25 C2 H26 109.5 . . ?
C1 C2 H27 109.5 . . ?
H25 C2 H27 109.5 . . ?
H26 C2 H27 109.5 . . ?
C15 N1 C11 118.5(7) . . ?
C15 N1 H2 107.7 . . ?
C11 N1 H2 107.7 . . ?
C15 N1 H1 107.7 . . ?
C11 N1 H1 107.7 . . ?
H2 N1 H1 107.1 . . ?
C12 C11 N1 116.1(8) . . ?
C12 C11 H3 108.3 . . ?
N1 C11 H3 108.3 . . ?
C12 C11 H4 108.3 . . ?
N1 C11 H4 108.3 . . ?
H3 C11 H4 107.4 . . ?
C11 C12 C13 118.3(9) . . ?
C11 C12 H5 107.7 . . ?
C13 C12 H5 107.7 . . ?
C11 C12 H6 107.7 . . ?
C13 C12 H6 107.7 . . ?
H5 C12 H6 107.1 . . ?
C12 C13 C14 113.7(8) . . ?
C12 C13 H7 108.8 . . ?
C14 C13 H7 108.8 . . ?
C12 C13 H8 108.8 . . ?
C14 C13 H8 108.8 . . ?
H7 C13 H8 107.7 . . ?
C15 C14 C13 115.9(9) . . ?
C15 C14 H9 108.3 . . ?
C13 C14 H9 108.3 . . ?
C15 C14 H10 108.3 . . ?
C13 C14 H10 108.3 . . ?
H9 C14 H10 107.4 . . ?
C14 C15 N1 117.8(9) . . ?
C14 C15 H11 107.9 . . ?
N1 C15 H11 107.9 . . ?
C14 C15 H12 107.9 . . ?
N1 C15 H12 107.9 . . ?
H11 C15 H12 107.2 . . ?
C21 N2 C25 112.0(6) . . ?
C21 N2 H13 109.2 . . ?
C25 N2 H13 109.2 . . ?
C21 N2 H14 109.2 . . ?
C25 N2 H14 109.2 . . ?
H13 N2 H14 107.9 . . ?
N2 C21 C22 111.1(7) . . ?
N2 C21 H15 109.4 . . ?
C22 C21 H15 109.4 . . ?
N2 C21 H16 109.4 . . ?
C22 C21 H16 109.4 . . ?
H15 C21 H16 108.0 . . ?
C23 C22 C21 112.3(7) . . ?
C23 C22 H17 109.2 . . ?
C21 C22 H17 109.2 . . ?
C23 C22 H18 109.2 . . ?
C21 C22 H18 109.2 . . ?
H17 C22 H18 107.9 . . ?
C22 C23 C24 111.0(7) . . ?
C22 C23 H19 109.4 . . ?
C24 C23 H19 109.4 . . ?
C22 C23 H20 109.4 . . ?
C24 C23 H20 109.4 . . ?
H19 C23 H20 108.0 . . ?
C25 C24 C23 109.7(8) . . ?
C25 C24 H21 109.7 . . ?
C23 C24 H21 109.7 . . ?
C25 C24 H22 109.7 . . ?
C23 C24 H22 109.7 . . ?
H21 C24 H22 108.2 . . ?
N2 C25 C24 109.8(6) . . ?
N2 C25 H23 109.7 . . ?
C24 C25 H23 109.7 . . ?
N2 C25 H24 109.7 . . ?
C24 C25 H24 109.7 . . ?
H23 C25 H24 108.2 . . ?
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 1.918(5) . ?
Zn1 O3 1.940(4) . ?
Zn1 O4 1.941(5) . ?
Zn1 O2 1.950(5) . ?
Zn2 O5 1.894(5) . ?
Zn2 O6 1.943(5) . ?
Zn2 O7 1.968(5) . ?
Zn2 O8 1.982(4) . ?
P1 O4 1.498(5) . ?
P1 O8 1.529(5) . ?
P1 O2 1.542(5) 2_666 ?
P1 O9 1.576(5) . ?
P2 O5 1.508(5) 1_445 ?
P2 O1 1.535(5) 2_566 ?
P2 O6 1.537(5) 2_666 ?
P2 O3 1.549(5) . ?
O1 P2 1.535(5) 2_566 ?
O2 P1 1.542(5) 2_666 ?
O5 P2 1.508(5) 1_665 ?
O6 P2 1.537(5) 2_666 ?
O7 C1 1.256(10) . ?
O9 H30 0.82 . ?
O10 C1 1.248(10) . ?
C1 C2 1.511(10) . ?
C2 H25 0.96 . ?
C2 H26 0.96 . ?
C2 H27 0.96 . ?
N1 C15 1.449(7) . ?
N1 C11 1.460(8) . ?
N1 H2 0.90 . ?
N1 H1 0.90 . ?
C11 C12 1.441(8) . ?
C11 H3 0.97 . ?
C11 H4 0.97 . ?
C12 C13 1.501(8) . ?
C12 H5 0.97 . ?
C12 H6 0.97 . ?
C13 C14 1.511(8) . ?
C13 H7 0.97 . ?
C13 H8 0.97 . ?
C14 C15 1.445(8) . ?
C14 H9 0.97 . ?
C14 H10 0.97 . ?
C15 H11 0.97 . ?
C15 H12 0.97 . ?
N2 C21 1.488(9) . ?
N2 C25 1.494(9) . ?
N2 H13 0.90 . ?
N2 H14 0.90 . ?
C21 C22 1.522(10) . ?
C21 H15 0.97 . ?
C21 H16 0.97 . ?
C22 C23 1.522(12) . ?
C22 H17 0.97 . ?
C22 H18 0.97 . ?
C23 C24 1.537(12) . ?
C23 H19 0.97 . ?
C23 H20 0.97 . ?
C24 C25 1.510(10) . ?
C24 H21 0.97 . ?
C24 H22 0.97 . ?
C25 H23 0.97 . ?
C25 H24 0.97 . ?
