#------------------------------------------------------------------------------
#$Date: 2019-11-28 21:58:50 +0200 (Thu, 28 Nov 2019) $
#$Revision: 244741 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/95/7239516.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_7239516
loop_
_publ_author_name
'Zhang, Jie'
'Yao, Zhenguo'
'Liao, Shijun'
'Dai, Jingcao'
'Fu, Zhiyong'
_publ_section_title
;
 A hybrid metal phosphate--phosphite material grafted with electron
 deficient organic components showing interesting fluorescent and
 photosensitive properties
;
_journal_issue                   16
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              4945
_journal_paper_doi               10.1039/c3ta10478h
_journal_volume                  1
_journal_year                    2013
_chemical_absolute_configuration syn
_chemical_formula_sum            'C54 H60 N18 O42 P10 Zn9'
_chemical_formula_weight         2531.23
_space_group_IT_number           173
_space_group_name_Hall           'P 6c'
_space_group_name_H-M_alt        'P 63'
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'P 63'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   15.6464(4)
_cell_length_b                   15.6464(4)
_cell_length_c                   19.7878(15)
_cell_measurement_reflns_used    3631
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      66.56
_cell_measurement_theta_min      6.53
_cell_volume                     4195.2(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.940
_diffrn_measured_fraction_theta_max 0.940
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_sigmaI/netI    0.0249
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            18136
_diffrn_reflns_theta_full        66.56
_diffrn_reflns_theta_max         66.56
_diffrn_reflns_theta_min         6.53
_exptl_absorpt_coefficient_mu    5.539
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    2.004
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       NEEDLE-LIKE
_exptl_crystal_F_000             2532
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.166
_refine_diff_density_min         -1.390
_refine_diff_density_rms         0.162
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.14(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         3631
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0997
_refine_ls_R_factor_gt           0.0951
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1977P)²+8.6231P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2637
_refine_ls_wR_factor_ref         0.2727
_reflns_number_gt                3321
_reflns_number_total             3631
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ta10478h.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'NONE' was changed
to 'none' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P63
_cod_database_code               7239516
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, 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 0.57719(13) 0.10549(12) 0.15553(14) 0.0771(7) Uani 1 1 d .
Zn2 Zn 0.45628(12) -0.16047(13) 0.3211(3) 0.1290(16) Uani 1 1 d U
Zn3 Zn 0.52834(13) 0.10709(12) 0.44020(16) 0.0793(7) Uani 1 1 d U
N1 N 0.6932(8) 0.0787(7) 0.1487(8) 0.068(3) Uani 1 1 d .
N2 N 0.6053(7) -0.1080(8) 0.3190(12) 0.095(6) Uani 1 1 d U
N3 N 0.3858(8) 0.0750(8) 0.4670(7) 0.066(3) Uani 1 1 d .
N4 N 0.9056(7) -0.0750(7) 0.1503(5) 0.054(2) Uani 1 1 d .
N5 N 0.9731(5) 0.0717(5) 0.3188(4) 0.0401(17) Uani 1 1 d .
N6 N 0.0195(8) -0.0771(8) 0.4819(6) 0.060(3) Uani 1 1 d .
C1 C 0.6738(9) -0.0173(10) 0.1514(9) 0.074(4) Uani 1 1 d .
H1A H 0.6092 -0.0693 0.1542 0.089 Uiso 1 1 calc R
C2 C 0.7468(10) -0.0342(9) 0.1499(8) 0.063(3) Uani 1 1 d .
H2A H 0.7320 -0.0996 0.1482 0.075 Uiso 1 1 calc R
C3 C 0.7864(9) 0.1542(9) 0.1513(9) 0.066(3) Uani 1 1 d .
H3A H 0.7982 0.2186 0.1520 0.079 Uiso 1 1 calc R
C4 C 0.8631(9) 0.1377(9) 0.1528(9) 0.064(3) Uani 1 1 d .
H4A H 0.9274 0.1906 0.1552 0.077 Uiso 1 1 calc R
C5 C 0.8454(9) 0.0385(8) 0.1507(8) 0.057(2) Uani 1 1 d .
C6 C 0.9275(9) 0.0203(8) 0.1530(6) 0.050(2) Uani 1 1 d .
C7 C 0.6318(9) -0.1783(8) 0.3107(10) 0.073(4) Uani 1 1 d .
H7A H 0.5837 -0.2441 0.3050 0.088 Uiso 1 1 calc R
C8 C 0.7274(7) -0.1518(8) 0.3107(8) 0.062(3) Uani 1 1 d .
H8A H 0.7445 -0.2005 0.3059 0.074 Uiso 1 1 calc R
C9 C 0.6730(7) -0.0133(8) 0.3257(10) 0.070(4) Uani 1 1 d .
H9A H 0.6533 0.0336 0.3290 0.084 Uiso 1 1 calc R
C10 C 0.7744(6) 0.0171(7) 0.3277(6) 0.047(2) Uani 1 1 d .
H10A H 0.8217 0.0826 0.3356 0.056 Uiso 1 1 calc R
C11 C 0.8012(7) -0.0553(7) 0.3175(7) 0.049(2) Uani 1 1 d .
C12 C 0.9059(6) -0.0257(6) 0.3183(5) 0.0348(17) Uani 1 1 d .
C13 C 0.3099(13) -0.0193(13) 0.4681(9) 0.075(4) Uani 1 1 d .
H13A H 0.3230 -0.0708 0.4629 0.090 Uiso 1 1 calc R
C14 C 0.2129(11) -0.0408(10) 0.4767(8) 0.065(3) Uani 1 1 d .
H14A H 0.1619 -0.1057 0.4812 0.078 Uiso 1 1 calc R
C15 C 0.3664(12) 0.1467(10) 0.4722(8) 0.069(3) Uani 1 1 d .
H15A H 0.4187 0.2113 0.4736 0.083 Uiso 1 1 calc R
C16 C 0.2710(11) 0.1304(10) 0.4758(7) 0.065(3) Uani 1 1 d .
H16A H 0.2589 0.1829 0.4765 0.079 Uiso 1 1 calc R
C17 C 0.1949(8) 0.0347(9) 0.4782(6) 0.051(2) Uani 1 1 d .
C18 C 0.0896(11) 0.0161(11) 0.4826(6) 0.066(4) Uani 1 1 d .
P1 P 0.6667 0.3333 0.1569(7) 0.096(2) Uani 1 3 d SD
H1 H 0.6667 0.3333 0.2251(13) 0.144 Uiso 1 3 d SD
P2 P 0.6667 0.3333 0.4735(7) 0.106(2) Uani 1 3 d SD
H2 H 0.6667 0.3333 0.4052 0.160 Uiso 1 3 d SRD
P3 P 0.3333 -0.3333 0.4275(5) 0.090(2) Uani 1 3 d SD
H3 H 0.3333 -0.3333 0.3508 0.135 Uiso 1 3 d SRD
P4 P 0.3333 -0.3333 0.2260(7) 0.111(2) Uani 1 3 d SD
H4 H 0.3333 -0.3333 0.1577 0.167 Uiso 1 3 d SRD
P5 P 0.4636(2) 0.0326(2) 0.2953(4) 0.0916(15) Uani 1 1 d .
P6 P 0.4322(3) 0.0354(4) 0.0289(3) 0.0879(12) Uani 1 1 d .
O1 O 0.5941(8) 0.2354(8) 0.1725(10) 0.096(2) Uani 1 1 d .
O2 O 0.6328(8) 0.2281(7) 0.4766(10) 0.106(2) Uani 1 1 d U
O3 O 0.4181(11) -0.2370(9) 0.4040(12) 0.118(5) Uani 1 1 d .
O4 O 0.4315(13) -0.2505(12) 0.2391(11) 0.111(2) Uani 1 1 d .
O5 O 0.5467(9) 0.1070(11) 0.3468(9) 0.099(4) Uani 1 1 d .
O6 O 0.4090(8) -0.0676(9) 0.3320(14) 0.138(8) Uani 1 1 d .
O7 O 0.3841(7) 0.0662(8) 0.2938(11) 0.111(6) Uani 1 1 d .
O8 O 0.4969(7) 0.0229(7) 0.2342(9) 0.0916(15) Uani 1 1 d .
O9 O 0.5140(10) 0.0504(10) 0.0731(7) 0.0879(12) Uani 1 1 d .
O10 O 0.414(2) -0.0296(19) -0.0292(12) 0.150(8) Uani 1 1 d .
O11 O 0.4366(15) 0.1339(17) 0.0086(12) 0.130(6) Uani 1 1 d .
O12 O 0.3372(11) -0.0049(16) 0.0700(11) 0.128(7) Uani 1 1 d .
O13 O 0.7424(7) 0.2196(8) 0.3088(9) 0.091(4) Uani 1 1 d .
H5 H 0.7834 0.2023 0.3219 0.136 Uiso 1 1 d R
H6 H 0.6862 0.1936 0.2899 0.136 Uiso 1 1 d R
O14 O 0.2927(16) -0.134(3) 0.1545(19) 0.218(19) Uani 1 1 d .
H7 H 0.3406 -0.1103 0.1822 0.327 Uiso 1 1 d R
H8 H 0.3014 -0.1478 0.1989 0.327 Uiso 1 1 d R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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
O9 Zn1 O1 113.3(7) . .
O9 Zn1 O8 111.1(6) . .
O1 Zn1 O8 104.7(6) . .
O9 Zn1 N1 99.5(6) . .
O1 Zn1 N1 123.4(4) . .
O8 Zn1 N1 104.5(4) . .
O3 Zn2 O6 104.7(9) . .
O3 Zn2 N2 101.6(7) . .
O6 Zn2 N2 119.0(4) . .
O3 Zn2 O4 110.5(7) . .
O6 Zn2 O4 126.0(9) . .
N2 Zn2 O4 92.6(8) . .
O5 Zn3 O2 108.5(7) . .
O5 Zn3 O10 100.9(9) . 4_655
O2 Zn3 O10 93.8(10) . 4_655
O5 Zn3 N3 113.3(6) . .
O2 Zn3 N3 114.9(5) . .
O10 Zn3 N3 123.0(7) 4_655 .
C3 N1 C1 120.5(12) . .
C3 N1 Zn1 119.9(9) . .
C1 N1 Zn1 118.9(9) . .
C9 N2 C7 121.1(9) . .
C9 N2 Zn2 123.9(8) . .
C7 N2 Zn2 115.0(8) . .
C15 N3 C13 118.7(12) . .
C15 N3 Zn3 119.4(10) . .
C13 N3 Zn3 120.9(10) . .
C6 N4 C6 117.7(11) 2_645 .
C12 N5 C12 115.3(8) 3_765 .
C18 N6 C18 113.3(14) . 3
C2 C1 N1 119.1(12) . .
C1 C2 C5 124.4(12) . .
N1 C3 C4 120.9(12) . .
C3 C4 C5 119.8(11) . .
C2 C5 C4 115.0(11) . .
C2 C5 C6 124.8(11) . .
C4 C5 C6 120.1(11) . .
N4 C6 N4 122.0(11) 3_765 .
N4 C6 C5 120.5(9) 3_765 .
N4 C6 C5 117.1(10) . .
C8 C7 N2 119.5(10) . .
C7 C8 C11 122.4(10) . .
N2 C9 C10 120.9(10) . .
C11 C10 C9 117.6(9) . .
C8 C11 C10 118.3(9) . .
C8 C11 C12 122.8(9) . .
C10 C11 C12 118.8(8) . .
N5 C12 N5 124.6(8) 2_645 .
N5 C12 C11 117.1(7) 2_645 .
N5 C12 C11 118.3(7) . .
N3 C13 C14 121.5(13) . .
C17 C14 C13 118.2(12) . .
N3 C15 C16 122.6(13) . .
C17 C16 C15 118.0(13) . .
C14 C17 C16 120.7(12) . .
C14 C17 C18 120.9(12) . .
C16 C17 C18 118.4(12) . .
N6 C18 N6 126.6(14) . 2
N6 C18 C17 115.7(13) . .
N6 C18 C17 117.5(11) 2 .
O1 P1 O1 115.3(7) 2_655 .
O1 P1 O1 115.3(7) 2_655 3_665
O1 P1 O1 115.3(7) . 3_665
O2 P2 O2 119.82(15) . 2_655
O2 P2 O2 119.82(15) . 3_665
O2 P2 O2 119.82(15) 2_655 3_665
O3 P3 O3 110.8(9) 2_545 .
O3 P3 O3 110.8(9) 2_545 3_655
O3 P3 O3 110.8(9) . 3_655
O4 P4 O4 116.9(6) 2_545 .
O4 P4 O4 116.9(6) 2_545 3_655
O4 P4 O4 116.9(6) . 3_655
O8 P5 O6 110.8(10) . .
O8 P5 O7 115.7(10) . .
O6 P5 O7 102.7(7) . .
O8 P5 O5 115.6(7) . .
O6 P5 O5 105.9(11) . .
O7 P5 O5 105.0(9) . .
O10 P6 O9 115.5(10) . .
O10 P6 O12 108.6(14) . .
O9 P6 O12 109.9(10) . .
O10 P6 O11 112.3(13) . .
O9 P6 O11 113.0(11) . .
O12 P6 O11 95.6(10) . .
P1 O1 Zn1 135.5(9) . .
P2 O2 Zn3 138.4(10) . .
P3 O3 Zn2 136.6(13) . .
P4 O4 Zn2 120.3(12) . .
P5 O5 Zn3 124.1(8) . .
P5 O6 Zn2 118.9(11) . .
P5 O8 Zn1 140.3(6) . .
P6 O9 Zn1 143.9(9) . .
P6 O10 Zn3 133.6(13) . 4_654
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O9 1.878(14) .
Zn1 O1 1.943(11) .
Zn1 O8 2.012(15) .
Zn1 N1 2.061(13) .
Zn2 O3 1.94(2) .
Zn2 O6 1.945(13) .
Zn2 N2 2.050(10) .
Zn2 O4 2.06(2) .
Zn3 O5 1.870(19) .
Zn3 O2 1.919(12) .
Zn3 O10 1.94(2) 4_655
Zn3 N3 2.094(12) .
N1 C3 1.343(17) .
N1 C1 1.376(19) .
N2 C9 1.329(16) .
N2 C7 1.364(16) .
N3 C15 1.30(2) .
N3 C13 1.35(2) .
N4 C6 1.322(17) 2_645
N4 C6 1.354(16) .
N5 C12 1.349(11) 3_765
N5 C12 1.352(12) .
N6 C18 1.316(19) .
N6 C18 1.37(2) 3
C1 C2 1.29(2) .
C2 C5 1.386(19) .
C3 C4 1.347(17) .
C4 C5 1.434(17) .
C5 C6 1.450(16) .
C6 N4 1.322(17) 3_765
C7 C8 1.338(16) .
C8 C11 1.374(14) .
C9 C10 1.410(12) .
C10 C11 1.406(14) .
C11 C12 1.463(12) .
C12 N5 1.349(11) 2_645
C13 C14 1.39(2) .
C14 C17 1.35(2) .
C15 C16 1.38(2) .
C16 C17 1.371(19) .
C17 C18 1.525(19) .
C18 N6 1.37(2) 2
P1 O1 1.411(11) 2_655
P1 O1 1.411(11) .
P1 O1 1.411(11) 3_665
P2 O2 1.457(10) .
P2 O2 1.457(10) 2_655
P2 O2 1.457(10) 3_665
P3 O3 1.499(15) 2_545
P3 O3 1.499(15) .
P3 O3 1.499(15) 3_655
P4 O4 1.454(17) 2_545
P4 O4 1.454(17) .
P4 O4 1.454(17) 3_655
P5 O8 1.355(18) .
P5 O6 1.542(16) .
P5 O7 1.575(10) .
P5 O5 1.604(17) .
P6 O10 1.47(2) .
P6 O9 1.468(13) .
P6 O12 1.527(18) .
P6 O11 1.56(2) .
O10 Zn3 1.94(2) 4_654
