#------------------------------------------------------------------------------
#$Date: 2017-07-11 15:10:40 +0300 (Tue, 11 Jul 2017) $
#$Revision: 198633 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/13/7041302.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_7041302
loop_
_publ_author_name
'Huang, Hui-Lin'
'Lin, Hsin-Yau'
'Chen, Pei-Shan'
'Lee, Jey-Jau'
'Kung, Hui-Chen'
'Wang, Sue-Lein'
_publ_section_title
;
 A highly flexible inorganic framework with amphiphilic amine assemblies
 as templates.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              364
_journal_page_last               368
_journal_paper_doi               10.1039/c6dt04165e
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         (NC4H12)2[Zn3(HPO3)3(HPO4)1]
_chemical_formula_sum            'C8 H28 N2 O13 P4 Zn3'
_chemical_formula_weight         680.38
_chemical_name_systematic
;
?
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2011-10-11 deposited with the CCDC.
2016-11-15 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   32.8755(9)
_cell_length_b                   32.8755(9)
_cell_length_c                   13.2082(5)
_cell_measurement_reflns_used    9858
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.36
_cell_measurement_theta_min      1.70
_cell_volume                     12362.9(7)
_computing_cell_refinement       'SAINT V7.34A (Bruker AXS, 2006)'
_computing_data_collection       'APEX2 (Bruker AXS, 2010)'
_computing_data_reduction        'SAINT V7.34A (Bruker AXS, 2006)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and 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  0.0523
_diffrn_reflns_av_sigmaI/netI    0.0339
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            54091
_diffrn_reflns_theta_full        28.36
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    2.877
_exptl_absorpt_correction_T_max  0.9281
_exptl_absorpt_correction_T_min  0.7587
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Columnar
_exptl_crystal_F_000             6048
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_platon_squeeze_details
;
;
_refine_diff_density_max         0.548
_refine_diff_density_min         -0.432
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         6863
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0322
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0633P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1005
_refine_ls_wR_factor_ref         0.1071
_reflns_number_gt                5200
_reflns_number_total             6863
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt04165e2.cif
_cod_data_source_block           NTHU-11-iba
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7041300--7041304.cif.

The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'const' was replaced with the
value 'constr' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7041302
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Zn1 Zn 0.325049(11) -0.041200(11) 0.08309(2) 0.03513(10) Uani 1 1 d .
Zn2 Zn 0.329267(14) 0.104490(12) 0.19568(3) 0.04562(11) Uani 1 1 d .
Zn3 Zn 0.496446(13) -0.005249(16) -0.16637(3) 0.05117(13) Uani 1 1 d .
P1 P 0.37212(3) 0.04136(2) 0.23795(5) 0.03348(16) Uani 1 1 d .
P2 P 0.42579(3) -0.01220(3) 0.01083(5) 0.04116(18) Uani 1 1 d D
P3 P 0.26400(3) 0.07719(3) 0.38644(6) 0.04128(18) Uani 1 1 d .
P4 P 0.27606(3) 0.12873(3) 0.03551(6) 0.0478(2) Uani 1 1 d .
O1 O 0.35230(7) -0.00955(7) 0.20982(14) 0.0405(5) Uani 1 1 d .
O2 O 0.35915(9) 0.06747(8) 0.16308(15) 0.0508(6) Uani 1 1 d .
O3 O 0.35938(7) 0.04682(7) 0.34633(14) 0.0390(4) Uani 1 1 d .
O4 O 0.37320(7) -0.04162(8) 0.00229(16) 0.0496(5) Uani 1 1 d .
O5 O 0.44674(9) -0.02873(10) -0.06897(17) 0.0643(7) Uani 1 1 d .
O6 O 0.44168(8) -0.01382(11) 0.11685(16) 0.0714(8) Uani 1 1 d .
O7 O 0.27318(8) 0.07076(8) 0.27700(15) 0.0501(5) Uani 1 1 d .
O8 O 0.28384(9) 0.12779(8) 0.41735(18) 0.0597(6) Uani 1 1 d .
O9 O 0.27826(8) 0.05083(8) 0.45822(15) 0.0499(5) Uani 1 1 d .
O10 O 0.30703(11) 0.10881(10) 0.06102(17) 0.0730(8) Uani 1 1 d .
O11 O 0.27542(10) 0.13629(12) -0.07610(19) 0.0876(10) Uani 1 1 d .
O12 O 0.28564(10) 0.17022(9) 0.0982(2) 0.0811(9) Uani 1 1 d .
O13 O 0.4275(2) 0.0672(2) 0.2371(5) 0.044(2) Uani 0.323(6) 1 d P
O14 O 0.44212(19) 0.03882(18) -0.0099(3) 0.0995(19) Uani 0.686(6) 1 d P
H1 H 0.4216 0.0643 0.2351 0.050 Uiso 0.68 1 d P
H2 H 0.4414 0.0354 0.0078 0.050 Uiso 0.31 1 d PD
H3 H 0.2156 0.0580 0.3895 0.050 Uiso 1 1 d .
H4 H 0.2295 0.0946 0.0687 0.050 Uiso 1 1 d .
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'
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'
H H 0.0000 0.0000 '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
O4 Zn1 O1 108.87(9) . .
O4 Zn1 O3 114.94(9) . 8_544
O1 Zn1 O3 115.65(8) . 8_544
O4 Zn1 O9 107.11(10) . 8_544
O1 Zn1 O9 103.17(8) . 8_544
O3 Zn1 O9 106.03(9) 8_544 8_544
O12 Zn2 O7 122.92(11) 13 .
O12 Zn2 O10 110.74(14) 13 .
O7 Zn2 O10 105.25(11) . .
O12 Zn2 O2 102.59(11) 13 .
O7 Zn2 O2 113.39(9) . .
O10 Zn2 O2 99.64(9) . .
O5 Zn3 O6 117.04(10) . 10_655
O5 Zn3 O11 99.99(12) . 18_544
O6 Zn3 O11 113.41(14) 10_655 18_544
O5 Zn3 O8 120.72(10) . 6_554
O6 Zn3 O8 99.48(11) 10_655 6_554
O11 Zn3 O8 106.32(11) 18_544 6_554
O2 P1 O1 112.52(12) . .
O2 P1 O3 112.14(12) . .
O1 P1 O3 111.69(11) . .
O2 P1 O13 105.6(3) . .
O1 P1 O13 109.7(2) . .
O3 P1 O13 104.7(3) . .
O2 P1 H1 104.9 . .
O1 P1 H1 109.3 . .
O3 P1 H1 105.8 . .
O13 P1 H1 1.1 . .
O5 P2 O6 114.22(14) . .
O5 P2 O4 107.58(14) . .
O6 P2 O4 110.76(13) . .
O5 P2 O14 107.6(2) . .
O6 P2 O14 105.8(2) . .
O4 P2 O14 110.9(2) . .
O5 P2 H2 114.3 . .
O6 P2 H2 97.4 . .
O4 P2 H2 112.5 . .
O14 P2 H2 8.8 . .
O8 P3 O9 112.09(13) . .
O8 P3 O7 113.97(13) . .
O9 P3 O7 112.27(12) . .
O8 P3 H3 105.0 . .
O9 P3 H3 109.6 . .
O7 P3 H3 103.1 . .
O12 P4 O11 114.19(19) . .
O12 P4 O10 113.38(17) . .
O11 P4 O10 111.29(16) . .
O12 P4 H4 101.6 . .
O11 P4 H4 109.3 . .
O10 P4 H4 106.3 . .
P1 O1 Zn1 129.50(12) . .
P1 O2 Zn2 125.74(12) . .
P1 O3 Zn1 127.87(11) . 6
P2 O4 Zn1 129.92(13) . .
P2 O5 Zn3 141.23(18) . .
P2 O6 Zn3 129.45(14) . 10_655
P3 O7 Zn2 130.56(14) . .
P3 O8 Zn3 130.37(15) . 8_545
P3 O9 Zn1 124.64(12) . 6
P4 O10 Zn2 126.64(15) . .
P4 O11 Zn3 127.76(17) . 17_554
P4 O12 Zn2 139.01(18) . 13
P1 O13 H1 9.4 . .
P2 O14 H2 56.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O4 1.915(2) .
Zn1 O1 1.9379(19) .
Zn1 O3 1.9400(19) 8_544
Zn1 O9 1.952(2) 8_544
Zn2 O12 1.898(3) 13
Zn2 O7 1.934(2) .
Zn2 O10 1.955(2) .
Zn2 O2 1.956(2) .
Zn3 O5 1.913(2) .
Zn3 O6 1.919(2) 10_655
Zn3 O11 1.922(3) 18_544
Zn3 O8 1.954(2) 6_554
P1 O2 1.504(2) .
P1 O1 1.5078(19) .
P1 O3 1.5269(19) .
P1 O13 1.578(6) .
P1 H1 1.4097 .
P2 O5 1.502(2) .
P2 O6 1.505(2) .
P2 O4 1.505(2) .
P2 O14 1.509(5) .
P2 H2 1.3834 .
P3 O8 1.508(2) .
P3 O9 1.509(2) .
P3 O7 1.513(2) .
P3 H3 1.3872 .
P4 O12 1.489(3) .
P4 O11 1.497(3) .
P4 O10 1.498(3) .
P4 H4 1.4414 .
O3 Zn1 1.9402(19) 6
O6 Zn3 1.919(2) 10_655
O8 Zn3 1.954(2) 8_545
O9 Zn1 1.952(2) 6
O11 Zn3 1.922(3) 17_554
O12 Zn2 1.898(3) 13
O13 H1 0.1711 .
O14 H2 0.2551 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 -0.005 2266 544 ' '
2 0.333 0.667 0.288 2269 544 ' '
3 0.667 0.333 0.955 2269 544 ' '
