#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:28:16 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180395 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/64/7206448.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_7206448
loop_
_publ_author_name
'Huang, Yu-Ting'
'Lai, Yu-Lun'
'Lin, Chia-Her'
'Wang, Sue-Lein'
_publ_section_title
;
 Direct use of waste PET as unfailing source of organic reagents in the
 synthesis of intrinsic white/yellow luminescent nanoporous
 zincophosphates
;
_journal_issue                   8
_journal_name_full               'Green Chemistry'
_journal_page_first              2000
_journal_paper_doi               10.1039/c1gc15427c
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C24 H60 N8 O24 P4 Zn3'
_chemical_formula_weight         1164.79
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.271(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.9192(14)
_cell_length_b                   8.4607(8)
_cell_length_c                   34.445(3)
_cell_measurement_reflns_used    4299
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.42
_cell_volume                     4248.5(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHEXTL'
_computing_molecular_graphics    'Bruker SHEXTL'
_computing_publication_material  'Bruker SHEXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0512
_diffrn_reflns_av_sigmaI/netI    0.0521
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            15337
_diffrn_reflns_theta_full        28.35
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         2.42
_exptl_absorpt_coefficient_mu    1.927
_exptl_absorpt_correction_T_max  0.925
_exptl_absorpt_correction_T_min  0.592
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.821
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Lamellar
_exptl_crystal_F_000             2408
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.507
_refine_diff_density_min         -1.188
_refine_diff_density_rms         0.162
_refine_ls_extinction_coef       0.00074(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.210
_refine_ls_matrix_type           full
_refine_ls_number_parameters     285
_refine_ls_number_reflns         5299
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.210
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0573
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0466P)²+39.0824P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1422
_refine_ls_wR_factor_ref         0.1446
_reflns_number_gt                4865
_reflns_number_total             5299
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1gc15427c.txt
_cod_data_source_block           NTHU-3-TAEG
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Empirical'
changed to 'empirical' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7206448
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Zn1 Zn 0.63144(3) 0.42880(5) 0.242306(13) 0.00985(12) Uani 1 1 d .
Zn2 Zn 0.5000 0.04101(7) 0.2500 0.01070(15) Uani 1 2 d S
P1 P 0.32614(6) -0.20719(11) 0.24228(3) 0.0088(2) Uani 1 1 d .
P2 P 0.46285(6) 0.28173(12) 0.19142(3) 0.0098(2) Uani 1 1 d .
O1 O 0.39893(18) -0.1042(3) 0.22910(9) 0.0138(6) Uani 1 1 d .
O2 O 0.33819(19) -0.3773(3) 0.22786(9) 0.0129(5) Uani 1 1 d .
O3 O 0.23241(18) -0.1460(3) 0.21972(9) 0.0127(5) Uani 1 1 d .
O4 O 0.33486(19) -0.2044(3) 0.28700(8) 0.0132(6) Uani 1 1 d .
O5 O 0.39770(19) 0.2791(3) 0.22002(9) 0.0136(6) Uani 1 1 d .
O6 O 0.52518(18) 0.4283(3) 0.19660(8) 0.0120(5) Uani 1 1 d .
O7 O 0.52083(18) 0.1310(3) 0.19889(9) 0.0127(5) Uani 1 1 d .
O8 O 0.40138(19) 0.2790(4) 0.14902(9) 0.0156(6) Uani 1 1 d .
O9 O 0.3377(2) 0.4331(4) 0.06571(10) 0.0227(7) Uani 1 1 d .
O10 O 0.4695(2) 0.3122(4) 0.09126(9) 0.0177(6) Uani 1 1 d .
O11 O 0.2118(2) 0.6276(4) -0.05947(10) 0.0228(7) Uani 1 1 d .
O12 O 0.1973(2) 0.5970(4) 0.02343(10) 0.0211(7) Uani 1 1 d .
N1 N 0.4051(2) -0.1960(4) 0.38256(10) 0.0118(6) Uani 1 1 d .
N2 N 0.3225(2) 0.0611(4) 0.33060(11) 0.0158(7) Uani 1 1 d .
N3 N 0.2548(2) -0.3957(4) 0.33447(11) 0.0143(7) Uani 1 1 d .
N4 N 0.5176(2) -0.2575(4) 0.32333(10) 0.0136(7) Uani 1 1 d .
C1 C 0.4012(3) -0.0328(5) 0.39690(13) 0.0161(8) Uani 1 1 d .
C2 C 0.3188(3) 0.0559(5) 0.37349(13) 0.0172(8) Uani 1 1 d .
C3 C 0.3432(3) -0.3004(5) 0.39900(12) 0.0141(8) Uani 1 1 d .
C4 C 0.3146(3) -0.4437(5) 0.37280(13) 0.0150(8) Uani 1 1 d .
C5 C 0.4995(3) -0.2579(5) 0.39236(12) 0.0146(8) Uani 1 1 d .
C6 C 0.5567(3) -0.2018(5) 0.36390(12) 0.0153(8) Uani 1 1 d .
C7 C 0.4174(3) 0.3944(5) 0.06443(12) 0.0143(8) Uani 1 1 d .
C8 C 0.4596(3) 0.4477(5) 0.03093(12) 0.0148(8) Uani 1 1 d .
C9 C 0.5368(3) 0.3707(5) 0.02314(12) 0.0149(8) Uani 1 1 d .
C10 C 0.4235(3) 0.5770(5) 0.00770(13) 0.0161(8) Uani 1 1 d .
C11 C 0.1965(3) 0.4815(6) -0.04140(15) 0.0241(9) Uani 1 1 d .
C12 C 0.1466(3) 0.5030(6) -0.00795(15) 0.0226(9) Uani 1 1 d .
H11A H 0.2466 0.6903 -0.0412 0.080 Uiso 1 1 d .
H12A H 0.2444 0.5295 0.0413 0.080 Uiso 1 1 d .
H2C H 0.2782 0.1046 0.3188 0.080 Uiso 1 1 d .
H4C H 0.5429 -0.2217 0.3046 0.080 Uiso 1 1 d .
H1A H 0.4595 0.0154 0.3951 0.080 Uiso 1 1 d .
H1B H 0.3944 -0.0197 0.4258 0.080 Uiso 1 1 d .
H2D H 0.2660 0.0018 0.3771 0.080 Uiso 1 1 d .
H2E H 0.3146 0.1604 0.3828 0.080 Uiso 1 1 d .
H3D H 0.2840 -0.2310 0.4020 0.080 Uiso 1 1 d .
H3E H 0.3738 -0.3378 0.4263 0.080 Uiso 1 1 d .
H4D H 0.3713 -0.5030 0.3656 0.080 Uiso 1 1 d .
H4E H 0.2810 -0.5132 0.3864 0.080 Uiso 1 1 d .
H5B H 0.4965 -0.3696 0.3914 0.080 Uiso 1 1 d .
H5C H 0.5333 -0.2370 0.4196 0.080 Uiso 1 1 d .
H6A H 0.5587 -0.0919 0.3626 0.080 Uiso 1 1 d .
H6B H 0.6160 -0.2395 0.3720 0.080 Uiso 1 1 d .
H9A H 0.5661 0.2850 0.0392 0.080 Uiso 1 1 d .
H10A H 0.3698 0.6350 0.0149 0.080 Uiso 1 1 d .
H11B H 0.2557 0.4285 -0.0286 0.080 Uiso 1 1 d .
H11C H 0.1580 0.4227 -0.0654 0.080 Uiso 1 1 d .
H12B H 0.0869 0.5590 -0.0181 0.080 Uiso 1 1 d .
H12C H 0.1335 0.4030 0.0047 0.080 Uiso 1 1 d .
H10 H 0.4520 0.3081 0.1135 0.080 Uiso 1 1 d .
H3A H 0.2812 -0.3328 0.3199 0.080 Uiso 1 1 d .
H4A H 0.5187 -0.3509 0.3228 0.080 Uiso 1 1 d .
H4B H 0.4641 -0.2284 0.3210 0.080 Uiso 1 1 d .
H2B H 0.3277 -0.0358 0.3208 0.080 Uiso 1 1 d .
H2A H 0.3737 0.1101 0.3259 0.080 Uiso 1 1 d .
H3B H 0.2080 -0.3522 0.3394 0.080 Uiso 1 1 d .
H3C H 0.2343 -0.4693 0.3203 0.080 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'
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
O5 Zn1 O2 105.07(12) 2_655 2_665
O5 Zn1 O3 111.11(12) 2_655 3
O2 Zn1 O3 111.99(12) 2_665 3
O5 Zn1 O6 106.05(12) 2_655 .
O2 Zn1 O6 118.70(12) 2_665 .
O3 Zn1 O6 103.81(12) 3 .
O1 Zn2 O1 102.35(18) 2_655 .
O1 Zn2 O7 99.58(12) 2_655 2_655
O1 Zn2 O7 108.08(12) . 2_655
O1 Zn2 O7 108.08(12) 2_655 .
O1 Zn2 O7 99.58(12) . .
O7 Zn2 O7 135.30(17) 2_655 .
O1 Zn2 P2 136.89(9) 2_655 .
O1 Zn2 P2 99.79(9) . .
O7 Zn2 P2 108.00(9) 2_655 .
O7 Zn2 P2 31.25(8) . .
O1 Zn2 P2 99.79(9) 2_655 2_655
O1 Zn2 P2 136.89(9) . 2_655
O7 Zn2 P2 31.25(8) 2_655 2_655
O7 Zn2 P2 108.00(9) . 2_655
P2 Zn2 P2 88.26(4) . 2_655
O4 P1 O1 112.22(16) . .
O4 P1 O3 112.35(16) . .
O1 P1 O3 106.51(16) . .
O4 P1 O2 110.46(16) . .
O1 P1 O2 107.20(16) . .
O3 P1 O2 107.83(16) . .
O5 P2 O7 107.10(16) . .
O5 P2 O6 112.95(16) . .
O7 P2 O6 110.25(15) . .
O5 P2 O8 106.12(16) . .
O7 P2 O8 110.20(17) . .
O6 P2 O8 110.09(16) . .
O5 P2 Zn2 65.47(12) . .
O7 P2 Zn2 42.69(11) . .
O6 P2 Zn2 118.33(11) . .
O8 P2 Zn2 130.23(12) . .
P1 O1 Zn2 141.73(19) . .
P1 O2 Zn1 130.39(18) . 2_645
P1 O3 Zn1 127.34(18) . 3_445
P2 O5 Zn1 133.73(18) . 2_655
P2 O6 Zn1 117.10(16) . .
P2 O7 Zn2 106.06(15) . .
C7 O10 H10 114.3 . .
C11 O11 H11A 109.2 . .
C12 O12 H12A 109.6 . .
C1 N1 C5 111.1(3) . .
C1 N1 C3 111.1(3) . .
C5 N1 C3 110.2(3) . .
C2 N2 H2C 108.6 . .
C2 N2 H2B 111.7 . .
H2C N2 H2B 111.3 . .
C2 N2 H2A 113.4 . .
H2C N2 H2A 109.8 . .
H2B N2 H2A 102.0 . .
C4 N3 H3A 114.6 . .
C4 N3 H3B 108.1 . .
H3A N3 H3B 110.0 . .
C4 N3 H3C 113.9 . .
H3A N3 H3C 106.2 . .
H3B N3 H3C 103.6 . .
C6 N4 H4C 116.5 . .
C6 N4 H4A 109.6 . .
H4C N4 H4A 108.5 . .
C6 N4 H4B 100.3 . .
H4C N4 H4B 112.9 . .
H4A N4 H4B 108.7 . .
N1 C1 C2 111.8(3) . .
N1 C1 H1A 105.8 . .
C2 C1 H1A 113.0 . .
N1 C1 H1B 116.5 . .
C2 C1 H1B 103.1 . .
H1A C1 H1B 106.9 . .
N2 C2 C1 110.2(3) . .
N2 C2 H2D 110.6 . .
C1 C2 H2D 107.2 . .
N2 C2 H2E 109.1 . .
C1 C2 H2E 112.7 . .
H2D C2 H2E 106.9 . .
N1 C3 C4 111.7(3) . .
N1 C3 H3D 107.5 . .
C4 C3 H3D 111.0 . .
N1 C3 H3E 110.5 . .
C4 C3 H3E 108.6 . .
H3D C3 H3E 107.4 . .
N3 C4 C3 110.5(3) . .
N3 C4 H4D 106.3 . .
C3 C4 H4D 112.4 . .
N3 C4 H4E 108.9 . .
C3 C4 H4E 108.1 . .
H4D C4 H4E 110.6 . .
N1 C5 C6 112.7(3) . .
N1 C5 H5B 108.2 . .
C6 C5 H5B 108.7 . .
N1 C5 H5C 115.3 . .
C6 C5 H5C 108.5 . .
H5B C5 H5C 102.9 . .
N4 C6 C5 110.5(3) . .
N4 C6 H6A 106.5 . .
C5 C6 H6A 111.9 . .
N4 C6 H6B 109.6 . .
C5 C6 H6B 109.4 . .
H6A C6 H6B 108.7 . .
O9 C7 O10 123.8(4) . .
O9 C7 C8 120.7(4) . .
O10 C7 C8 115.5(4) . .
C10 C8 C9 119.3(4) . .
C10 C8 C7 120.2(4) . .
C9 C8 C7 120.4(4) . .
C10 C9 C8 119.9(4) 5_665 .
C10 C9 H9A 117.6 5_665 .
C8 C9 H9A 122.3 . .
C9 C10 C8 120.7(4) 5_665 .
C9 C10 H10A 121.2 5_665 .
C8 C10 H10A 118.0 . .
O11 C11 C12 112.3(4) . .
O11 C11 H11B 111.8 . .
C12 C11 H11B 104.4 . .
O11 C11 H11C 100.5 . .
C12 C11 H11C 112.9 . .
H11B C11 H11C 115.2 . .
O12 C12 C11 112.2(4) . .
O12 C12 H12B 106.9 . .
C11 C12 H12B 109.6 . .
O12 C12 H12C 105.5 . .
C11 C12 H12C 114.1 . .
H12B C12 H12C 108.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O5 1.928(3) 2_655
Zn1 O2 1.938(3) 2_665
Zn1 O3 1.943(3) 3
Zn1 O6 1.983(3) .
Zn2 O1 1.960(3) 2_655
Zn2 O1 1.960(3) .
Zn2 O7 2.002(3) 2_655
Zn2 O7 2.002(3) .
Zn2 P2 2.8374(11) .
Zn2 P2 2.8374(11) 2_655
P1 O4 1.518(3) .
P1 O1 1.534(3) .
P1 O3 1.538(3) .
P1 O2 1.546(3) .
P2 O5 1.524(3) .
P2 O7 1.532(3) .
P2 O6 1.538(3) .
P2 O8 1.551(3) .
O2 Zn1 1.938(3) 2_645
O3 Zn1 1.943(3) 3_445
O5 Zn1 1.928(3) 2_655
O9 C7 1.243(5) .
O10 C7 1.279(5) .
O10 H10 0.8612 .
O11 C11 1.424(6) .
O11 H11A 0.8985 .
O12 C12 1.423(6) .
O12 H12A 1.0067 .
N1 C1 1.472(5) .
N1 C5 1.473(5) .
N1 C3 1.475(5) .
N2 C2 1.491(6) .
N2 H2C 0.7899 .
N2 H2B 0.8962 .
N2 H2A 0.9126 .
N3 C4 1.484(5) .
N3 H3A 0.8800 .
N3 H3B 0.8372 .
N3 H3C 0.8094 .
N4 C6 1.473(5) .
N4 H4C 0.8701 .
N4 H4A 0.7913 .
N4 H4B 0.8223 .
C1 C2 1.518(6) .
C1 H1A 0.9746 .
C1 H1B 1.0270 .
C2 H2D 0.9418 .
C2 H2E 0.9476 .
C3 C4 1.517(6) .
C3 H3D 1.0835 .
C3 H3E 1.0059 .
C4 H4D 1.0577 .
C4 H4E 0.9561 .
C5 C6 1.508(6) .
C5 H5B 0.9459 .
C5 H5C 0.9820 .
C6 H6A 0.9313 .
C6 H6B 0.9254 .
C7 C8 1.497(6) .
C8 C10 1.395(6) .
C8 C9 1.398(6) .
C9 C10 1.394(6) 5_665
C9 H9A 0.9579 .
C10 C9 1.394(6) 5_665
C10 H10A 1.0134 .
C11 C12 1.510(7) .
C11 H11B 1.0056 .
C11 H11C 1.0290 .
C12 H12B 1.0033 .
C12 H12C 0.9892 .
