#------------------------------------------------------------------------------
#$Date: 2025-08-22 17:55:42 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301864 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/21/54/7215404.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_7215404
loop_
_publ_author_name
'Wang, Wei-Nan'
'Sun, Zhen-Gang'
'Zhu, Yan-Yu'
'Dong, Da-Peng'
'Li, Jing'
'Tong, Fei'
'Huang, Cui-Ying'
'Chen, Kai'
'Li, Chao'
'Jiao, Cheng-Qi'
'Wang, Cheng-Lin'
_publ_section_title
;
 Hydrothermal synthesis, structures, and luminescent properties of four
 new zinc(ii) diphosphonate hybrids with mixed ligands
;
_journal_issue                   20
_journal_name_full               CrystEngComm
_journal_page_first              6099
_journal_paper_doi               10.1039/c1ce05291h
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C14 H16 N2 O8 P2 Zn'
_chemical_formula_weight         467.62
_space_group_IT_number           2
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                112.3850(10)
_cell_angle_beta                 101.4030(10)
_cell_angle_gamma                90.1070(10)
_cell_formula_units_Z            2
_cell_length_a                   8.1777(9)
_cell_length_b                   10.4708(12)
_cell_length_c                   11.0725(13)
_cell_measurement_reflns_used    1840
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.24
_cell_measurement_theta_min      2.29
_cell_volume                     856.24(17)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Smart Apex II CCD'
_diffrn_measurement_method       '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  0.0159
_diffrn_reflns_av_sigmaI/netI    0.0394
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            4840
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.11
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.670
_exptl_absorpt_correction_T_max  0.7760
_exptl_absorpt_correction_T_min  0.7206
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.814
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             476
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.501
_refine_diff_density_min         -0.651
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3458
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0395
_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)+(0.0498P)²+0.7385P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0954
_refine_ls_wR_factor_ref         0.1017
_reflns_number_gt                2833
_reflns_number_total             3458
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05291h.txt
_cod_data_source_block           szg155
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7215404
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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Zn1 Zn 0.70481(5) 0.17171(4) 0.19538(4) 0.02592(13) Uani 1 1 d .
P1 P 0.47899(10) 0.12800(8) -0.10428(8) 0.0231(2) Uani 1 1 d .
P2 P 0.86586(11) 0.16955(9) -0.04155(9) 0.0252(2) Uani 1 1 d .
O1 O 0.5036(3) 0.1580(2) 0.0435(2) 0.0270(5) Uani 1 1 d .
O2 O 0.3455(3) 0.0146(2) -0.1938(2) 0.0296(5) Uani 1 1 d .
O3 O 0.4466(3) 0.2638(2) -0.1302(3) 0.0331(6) Uani 1 1 d .
O4 O 0.8746(3) 0.1378(2) 0.0829(2) 0.0290(5) Uani 1 1 d .
O5 O 1.0125(3) 0.0998(3) -0.1097(3) 0.0354(6) Uani 1 1 d .
H3A H 0.3736 0.3058 -0.0888 0.053 Uiso 1 1 d R
H5D H 1.0335 0.0285 -0.0923 0.053 Uiso 1 1 d R
O6 O 0.8774(3) 0.3180(2) -0.0226(3) 0.0380(6) Uani 1 1 d .
O7 O 0.6860(3) -0.0688(2) -0.1827(2) 0.0326(6) Uani 1 1 d .
H7A H 0.6461 -0.1179 -0.2611 0.049 Uiso 1 1 d R
O1W O 0.7785(3) 0.5801(3) 0.0136(3) 0.0419(7) Uani 1 1 d .
H1WA H 0.7133 0.5588 -0.0625 0.063 Uiso 1 1 d R
H1WC H 0.8792 0.5883 0.0063 0.063 Uiso 1 1 d R
N1 N 0.6528(4) 0.3769(3) 0.3044(3) 0.0301(6) Uani 1 1 d .
N2 N 0.8665(4) 0.2196(3) 0.3876(3) 0.0295(6) Uani 1 1 d .
C1 C 0.6740(4) 0.0759(3) -0.1624(3) 0.0250(7) Uani 1 1 d .
C2 C 0.6663(5) 0.0854(4) -0.2976(4) 0.0377(9) Uani 1 1 d .
H2A H 0.7455 0.1587 -0.2871 0.056 Uiso 1 1 d R
H2B H 0.5557 0.1043 -0.3314 0.056 Uiso 1 1 d R
H2C H 0.6933 -0.0009 -0.3593 0.056 Uiso 1 1 d R
C3 C 0.7370(4) 0.4319(4) 0.4340(3) 0.0301(8) Uani 1 1 d .
C4 C 0.5504(5) 0.4553(4) 0.2610(4) 0.0390(9) Uani 1 1 d .
H4A H 0.4928 0.4193 0.1722 0.047 Uiso 1 1 d R
C5 C 0.5256(6) 0.5891(4) 0.3430(5) 0.0487(11) Uani 1 1 d .
H5A H 0.4524 0.6408 0.3086 0.058 Uiso 1 1 d R
C6 C 0.6077(6) 0.6442(4) 0.4728(5) 0.0481(11) Uani 1 1 d .
H6A H 0.5912 0.7337 0.5278 0.058 Uiso 1 1 d R
C7 C 0.7186(5) 0.5652(4) 0.5233(4) 0.0371(9) Uani 1 1 d .
C8 C 0.8140(6) 0.6120(4) 0.6586(4) 0.0482(11) Uani 1 1 d .
H8A H 0.8030 0.7007 0.7183 0.058 Uiso 1 1 d R
C9 C 0.9158(6) 0.5327(4) 0.7017(4) 0.0483(11) Uani 1 1 d .
H9A H 0.9804 0.5635 0.7887 0.058 Uiso 1 1 d R
C10 C 0.9379(5) 0.3948(4) 0.6130(3) 0.0354(9) Uani 1 1 d .
C11 C 1.0473(5) 0.3067(4) 0.6497(4) 0.0443(10) Uani 1 1 d .
H11A H 1.1073 0.3338 0.7373 0.053 Uiso 1 1 d R
C12 C 1.0663(5) 0.1810(4) 0.5564(4) 0.0425(10) Uani 1 1 d .
H12A H 1.1403 0.1223 0.5789 0.051 Uiso 1 1 d R
C13 C 0.9726(5) 0.1408(4) 0.4268(4) 0.0363(8) Uani 1 1 d .
H13A H 0.9847 0.0538 0.3644 0.044 Uiso 1 1 d R
C14 C 0.8499(4) 0.3465(3) 0.4798(3) 0.0288(7) Uani 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
O2 Zn1 O4 102.83(10) 2_655 .
O2 Zn1 O1 95.76(9) 2_655 .
O4 Zn1 O1 95.28(9) . .
O2 Zn1 N1 136.09(11) 2_655 .
O4 Zn1 N1 120.16(10) . .
O1 Zn1 N1 89.20(10) . .
O2 Zn1 N2 87.21(10) 2_655 .
O4 Zn1 N2 99.80(10) . .
O1 Zn1 N2 163.59(10) . .
N1 Zn1 N2 77.67(11) . .
O2 P1 O1 115.03(14) . .
O2 P1 O3 110.37(14) . .
O1 P1 O3 110.50(14) . .
O2 P1 C1 106.28(14) . .
O1 P1 C1 110.50(14) . .
O3 P1 C1 103.45(14) . .
O6 P2 O4 117.25(15) . .
O6 P2 O5 107.76(15) . .
O4 P2 O5 107.90(13) . .
O6 P2 C1 111.20(15) . .
O4 P2 C1 107.42(14) . .
O5 P2 C1 104.53(14) . .
P1 O1 Zn1 135.56(14) . .
P1 O2 Zn1 130.82(14) . 2_655
P1 O3 H3A 109.5 . .
P2 O4 Zn1 127.14(13) . .
P2 O5 H5D 108.7 . .
C1 O7 H7A 109.6 . .
H1WA O1W H1WC 109.5 . .
C4 N1 C3 117.7(3) . .
C4 N1 Zn1 127.9(3) . .
C3 N1 Zn1 114.5(2) . .
C13 N2 C14 117.7(3) . .
C13 N2 Zn1 128.5(2) . .
C14 N2 Zn1 113.8(2) . .
O7 C1 C2 107.1(3) . .
O7 C1 P2 105.8(2) . .
C2 C1 P2 111.2(2) . .
O7 C1 P1 107.3(2) . .
C2 C1 P1 110.5(2) . .
P2 C1 P1 114.42(17) . .
C1 C2 H2A 109.4 . .
C1 C2 H2B 109.6 . .
H2A C2 H2B 109.5 . .
C1 C2 H2C 109.4 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
N1 C3 C7 123.4(3) . .
N1 C3 C14 117.3(3) . .
C7 C3 C14 119.3(3) . .
N1 C4 C5 122.5(4) . .
N1 C4 H4A 118.6 . .
C5 C4 H4A 118.9 . .
C6 C5 C4 120.2(4) . .
C6 C5 H5A 120.0 . .
C4 C5 H5A 119.8 . .
C5 C6 C7 119.4(4) . .
C5 C6 H6A 120.3 . .
C7 C6 H6A 120.3 . .
C3 C7 C6 116.8(4) . .
C3 C7 C8 118.4(4) . .
C6 C7 C8 124.8(4) . .
C9 C8 C7 122.4(4) . .
C9 C8 H8A 118.8 . .
C7 C8 H8A 118.8 . .
C8 C9 C10 120.9(4) . .
C8 C9 H9A 122.7 . .
C10 C9 H9A 116.4 . .
C14 C10 C11 117.3(3) . .
C14 C10 C9 118.4(4) . .
C11 C10 C9 124.3(4) . .
C12 C11 C10 119.8(4) . .
C12 C11 H11A 119.8 . .
C10 C11 H11A 120.4 . .
C11 C12 C13 119.1(4) . .
C11 C12 H12A 120.7 . .
C13 C12 H12A 120.2 . .
N2 C13 C12 123.4(4) . .
N2 C13 H13A 118.3 . .
C12 C13 H13A 118.4 . .
N2 C14 C10 122.7(3) . .
N2 C14 C3 116.7(3) . .
C10 C14 C3 120.6(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O2 1.986(2) 2_655
Zn1 O4 1.988(2) .
Zn1 O1 2.068(2) .
Zn1 N1 2.118(3) .
Zn1 N2 2.145(3) .
P1 O2 1.502(2) .
P1 O1 1.515(2) .
P1 O3 1.568(2) .
P1 C1 1.843(3) .
P2 O6 1.487(3) .
P2 O4 1.525(2) .
P2 O5 1.576(2) .
P2 C1 1.838(3) .
O2 Zn1 1.986(2) 2_655
O3 H3A 0.8456 .
O5 H5D 0.8488 .
O7 C1 1.451(4) .
O7 H7A 0.8200 .
O1W H1WA 0.8500 .
O1W H1WC 0.8500 .
N1 C4 1.323(5) .
N1 C3 1.358(4) .
N2 C13 1.322(5) .
N2 C14 1.360(4) .
C1 C2 1.527(5) .
C2 H2A 0.9600 .
C2 H2B 0.9600 .
C2 H2C 0.9600 .
C3 C7 1.399(5) .
C3 C14 1.439(5) .
C4 C5 1.391(5) .
C4 H4A 0.9300 .
C5 C6 1.354(6) .
C5 H5A 0.9300 .
C6 C7 1.405(6) .
C6 H6A 0.9300 .
C7 C8 1.438(6) .
C8 C9 1.326(6) .
C8 H8A 0.9300 .
C9 C10 1.439(5) .
C9 H9A 0.9344 .
C10 C14 1.400(5) .
C10 C11 1.400(6) .
C11 C12 1.361(6) .
C11 H11A 0.9300 .
C12 C13 1.389(5) .
C12 H12A 0.9300 .
C13 H13A 0.9299 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O2 P1 O1 Zn1 127.21(19) . .
O3 P1 O1 Zn1 -107.0(2) . .
C1 P1 O1 Zn1 6.9(2) . .
O2 Zn1 O1 P1 -101.4(2) 2_655 .
O4 Zn1 O1 P1 2.1(2) . .
N1 Zn1 O1 P1 122.4(2) . .
N2 Zn1 O1 P1 158.9(3) . .
O1 P1 O2 Zn1 -44.9(2) . 2_655
O3 P1 O2 Zn1 -170.77(16) . 2_655
C1 P1 O2 Zn1 77.7(2) . 2_655
O6 P2 O4 Zn1 68.4(2) . .
O5 P2 O4 Zn1 -169.84(15) . .
C1 P2 O4 Zn1 -57.6(2) . .
O2 Zn1 O4 P2 124.22(17) 2_655 .
O1 Zn1 O4 P2 27.07(18) . .
N1 Zn1 O4 P2 -65.1(2) . .
N2 Zn1 O4 P2 -146.43(17) . .
O2 Zn1 N1 C4 -109.6(3) 2_655 .
O4 Zn1 N1 C4 83.6(3) . .
O1 Zn1 N1 C4 -12.1(3) . .
N2 Zn1 N1 C4 177.8(3) . .
O2 Zn1 N1 C3 70.6(3) 2_655 .
O4 Zn1 N1 C3 -96.3(2) . .
O1 Zn1 N1 C3 168.1(2) . .
N2 Zn1 N1 C3 -2.0(2) . .
O2 Zn1 N2 C13 42.1(3) 2_655 .
O4 Zn1 N2 C13 -60.4(3) . .
O1 Zn1 N2 C13 143.1(4) . .
N1 Zn1 N2 C13 -179.4(3) . .
O2 Zn1 N2 C14 -135.4(2) 2_655 .
O4 Zn1 N2 C14 122.1(2) . .
O1 Zn1 N2 C14 -34.4(5) . .
N1 Zn1 N2 C14 3.1(2) . .
O6 P2 C1 O7 174.1(2) . .
O4 P2 C1 O7 -56.3(2) . .
O5 P2 C1 O7 58.1(2) . .
O6 P2 C1 C2 58.2(3) . .
O4 P2 C1 C2 -172.3(2) . .
O5 P2 C1 C2 -57.8(3) . .
O6 P2 C1 P1 -67.9(2) . .
O4 P2 C1 P1 61.6(2) . .
O5 P2 C1 P1 176.11(16) . .
O2 P1 C1 O7 -45.8(2) . .
O1 P1 C1 O7 79.6(2) . .
O3 P1 C1 O7 -162.1(2) . .
O2 P1 C1 C2 70.6(3) . .
O1 P1 C1 C2 -164.0(2) . .
O3 P1 C1 C2 -45.7(3) . .
O2 P1 C1 P2 -162.96(16) . .
O1 P1 C1 P2 -37.5(2) . .
O3 P1 C1 P2 80.8(2) . .
C4 N1 C3 C7 1.1(5) . .
Zn1 N1 C3 C7 -179.1(3) . .
C4 N1 C3 C14 -179.2(3) . .
Zn1 N1 C3 C14 0.7(4) . .
C3 N1 C4 C5 -0.7(6) . .
Zn1 N1 C4 C5 179.5(3) . .
N1 C4 C5 C6 0.0(6) . .
C4 C5 C6 C7 0.3(6) . .
N1 C3 C7 C6 -0.7(5) . .
C14 C3 C7 C6 179.5(3) . .
N1 C3 C7 C8 179.7(3) . .
C14 C3 C7 C8 0.0(5) . .
C5 C6 C7 C3 0.0(6) . .
C5 C6 C7 C8 179.5(4) . .
C3 C7 C8 C9 -1.2(6) . .
C6 C7 C8 C9 179.3(4) . .
C7 C8 C9 C10 1.1(6) . .
C8 C9 C10 C14 0.3(6) . .
C8 C9 C10 C11 177.7(4) . .
C14 C10 C11 C12 1.0(6) . .
C9 C10 C11 C12 -176.3(4) . .
C10 C11 C12 C13 -1.7(6) . .
C14 N2 C13 C12 0.3(6) . .
Zn1 N2 C13 C12 -177.1(3) . .
C11 C12 C13 N2 1.1(6) . .
C13 N2 C14 C10 -1.0(5) . .
Zn1 N2 C14 C10 176.7(3) . .
C13 N2 C14 C3 178.4(3) . .
Zn1 N2 C14 C3 -3.8(4) . .
C11 C10 C14 N2 0.4(5) . .
C9 C10 C14 N2 177.9(3) . .
C11 C10 C14 C3 -179.1(3) . .
C9 C10 C14 C3 -1.6(5) . .
N1 C3 C14 N2 2.2(5) . .
C7 C3 C14 N2 -178.1(3) . .
N1 C3 C14 C10 -178.4(3) . .
C7 C3 C14 C10 1.4(5) . .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139198441
