#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:55:20 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180485 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/54/7215406.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_7215406
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 H14 N2 O7 P2 Zn'
_chemical_formula_weight         449.58
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 96.810(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.7837(18)
_cell_length_b                   7.1911(10)
_cell_length_c                   16.257(2)
_cell_measurement_reflns_used    1992
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      26.78
_cell_measurement_theta_min      2.98
_cell_volume                     1600.0(4)
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0403
_diffrn_reflns_av_sigmaI/netI    0.0517
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8644
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         1.83
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.779
_exptl_absorpt_correction_T_max  0.7543
_exptl_absorpt_correction_T_min  0.7031
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.866
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.642
_refine_diff_density_min         -0.446
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3280
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0382
_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)+(0.0414P)²+0.2761P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0840
_refine_ls_wR_factor_ref         0.0906
_reflns_number_gt                2531
_reflns_number_total             3280
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05291h.txt
_cod_data_source_block           szg157
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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      P2(1)/n
_cod_database_code               7215406
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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 0.34753(3) 0.32031(6) 0.15409(2) 0.02105(12) Uani 1 1 d .
P1 P 0.12769(6) 0.44037(13) 0.08062(5) 0.0217(2) Uani 1 1 d .
P2 P 0.16127(6) 0.05787(13) 0.17018(5) 0.0230(2) Uani 1 1 d .
O1 O 0.23470(15) 0.4767(3) 0.10418(13) 0.0253(5) Uani 1 1 d .
O2 O 0.11267(16) 0.3467(3) -0.00761(13) 0.0287(6) Uani 1 1 d .
H2D H 0.0563 0.3631 -0.0286 0.043 Uiso 1 1 d R
O3 O 0.06382(15) 0.6111(3) 0.08197(13) 0.0245(5) Uani 1 1 d .
O4 O 0.26914(15) 0.1058(3) 0.18420(14) 0.0279(6) Uani 1 1 d .
O5 O 0.12356(16) -0.0434(3) 0.24041(13) 0.0283(6) Uani 1 1 d .
O6 O 0.14005(17) -0.0533(4) 0.08699(14) 0.0359(6) Uani 1 1 d .
H6A H 0.1164 -0.1547 0.0962 0.054 Uiso 1 1 d R
O7 O 0.09243(17) 0.3619(3) 0.23387(13) 0.0306(6) Uani 1 1 d .
H7B H 0.1420 0.4257 0.2413 0.046 Uiso 1 1 d R
N1 N 0.39765(19) 0.3106(4) 0.03230(17) 0.0255(6) Uani 1 1 d .
N2 N 0.49689(19) 0.2210(4) 0.17748(16) 0.0253(7) Uani 1 1 d .
C1 C 0.0874(2) 0.2716(5) 0.15385(19) 0.0240(8) Uani 1 1 d .
C2 C -0.0203(2) 0.2163(5) 0.1296(2) 0.0312(9) Uani 1 1 d .
H2A H -0.0595 0.3265 0.1211 0.047 Uiso 1 1 d R
H2B H -0.0425 0.1435 0.1732 0.047 Uiso 1 1 d R
H2C H -0.0258 0.1446 0.0795 0.047 Uiso 1 1 d R
C3 C 0.3482(3) 0.3577(5) -0.0394(2) 0.0323(9) Uani 1 1 d .
H3A H 0.2840 0.3979 -0.0400 0.039 Uiso 1 1 d R
C4 C 0.3885(3) 0.3498(6) -0.1145(2) 0.0378(10) Uani 1 1 d .
H4A H 0.3513 0.3850 -0.1635 0.045 Uiso 1 1 d R
C5 C 0.4822(3) 0.2904(5) -0.1158(2) 0.0343(9) Uani 1 1 d .
H5A H 0.5095 0.2841 -0.1654 0.041 Uiso 1 1 d R
C6 C 0.5367(3) 0.2387(5) -0.0410(2) 0.0275(8) Uani 1 1 d .
C7 C 0.6367(3) 0.1780(5) -0.0355(2) 0.0354(9) Uani 1 1 d .
H7A H 0.6671 0.1688 -0.0835 0.042 Uiso 1 1 d R
C8 C 0.6871(3) 0.1345(6) 0.0384(2) 0.0368(10) Uani 1 1 d .
H8A H 0.7516 0.0948 0.0405 0.044 Uiso 1 1 d R
C9 C 0.6431(2) 0.1483(5) 0.1131(2) 0.0294(8) Uani 1 1 d .
C10 C 0.6917(3) 0.1101(6) 0.1926(2) 0.0428(11) Uani 1 1 d .
H10A H 0.7567 0.0725 0.1986 0.051 Uiso 1 1 d R
C11 C 0.6434(3) 0.1281(6) 0.2608(2) 0.0455(12) Uani 1 1 d .
H11A H 0.6751 0.1028 0.3133 0.055 Uiso 1 1 d R
C12 C 0.5459(3) 0.1849(6) 0.2511(2) 0.0350(9) Uani 1 1 d .
H12A H 0.5139 0.1979 0.2981 0.042 Uiso 1 1 d R
C13 C 0.5448(2) 0.2033(5) 0.1098(2) 0.0233(7) Uani 1 1 d .
C14 C 0.4907(2) 0.2512(5) 0.0313(2) 0.0234(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
O5 Zn1 O4 103.41(10) 2 .
O5 Zn1 O1 98.02(9) 2 .
O4 Zn1 O1 96.73(9) . .
O5 Zn1 N2 85.50(10) 2 .
O4 Zn1 N2 103.58(10) . .
O1 Zn1 N2 158.02(10) . .
O5 Zn1 N1 138.92(10) 2 .
O4 Zn1 N1 116.26(10) . .
O1 Zn1 N1 87.97(9) . .
N2 Zn1 N1 75.63(10) . .
O1 P1 O3 114.24(14) . .
O1 P1 O2 109.00(13) . .
O3 P1 O2 110.26(12) . .
O1 P1 C1 108.28(13) . .
O3 P1 C1 107.85(14) . .
O2 P1 C1 106.94(14) . .
O5 P2 O4 114.73(13) . .
O5 P2 O6 111.30(14) . .
O4 P2 O6 108.94(13) . .
O5 P2 C1 106.22(14) . .
O4 P2 C1 110.27(15) . .
O6 P2 C1 104.90(14) . .
P1 O1 Zn1 133.99(15) . .
P1 O2 H2D 109.5 . .
P2 O4 Zn1 133.98(14) . .
P2 O5 Zn1 148.29(14) . 2_545
P2 O6 H6A 109.5 . .
C1 O7 H7B 109.5 . .
C3 N1 C14 117.4(3) . .
C3 N1 Zn1 127.5(2) . .
C14 N1 Zn1 115.2(2) . .
C12 N2 C13 118.0(3) . .
C12 N2 Zn1 126.3(2) . .
C13 N2 Zn1 115.6(2) . .
O7 C1 C2 106.7(3) . .
O7 C1 P1 107.5(2) . .
C2 C1 P1 111.2(2) . .
O7 C1 P2 106.1(2) . .
C2 C1 P2 108.6(2) . .
P1 C1 P2 116.16(17) . .
C1 C2 H2A 109.5 . .
C1 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
C1 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
N1 C3 C4 122.8(3) . .
N1 C3 H3A 118.6 . .
C4 C3 H3A 118.7 . .
C5 C4 C3 120.1(3) . .
C5 C4 H4A 119.9 . .
C3 C4 H4A 120.0 . .
C4 C5 C6 118.7(3) . .
C4 C5 H5A 120.7 . .
C6 C5 H5A 120.6 . .
C14 C6 C5 117.5(3) . .
C14 C6 C7 119.5(3) . .
C5 C6 C7 123.0(3) . .
C8 C7 C6 120.9(3) . .
C8 C7 H7A 119.6 . .
C6 C7 H7A 119.6 . .
C7 C8 C9 121.0(3) . .
C7 C8 H8A 119.5 . .
C9 C8 H8A 119.5 . .
C13 C9 C10 116.2(3) . .
C13 C9 C8 119.5(3) . .
C10 C9 C8 124.3(3) . .
C11 C10 C9 120.0(3) . .
C11 C10 H10A 120.0 . .
C9 C10 H10A 120.0 . .
C10 C11 C12 119.5(3) . .
C10 C11 H11A 120.3 . .
C12 C11 H11A 120.2 . .
N2 C12 C11 122.6(3) . .
N2 C12 H12A 118.7 . .
C11 C12 H12A 118.7 . .
N2 C13 C9 123.8(3) . .
N2 C13 C14 116.5(3) . .
C9 C13 C14 119.7(3) . .
N1 C14 C6 123.6(3) . .
N1 C14 C13 117.1(3) . .
C6 C14 C13 119.3(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O5 1.975(2) 2
Zn1 O4 1.978(2) .
Zn1 O1 2.011(2) .
Zn1 N2 2.170(3) .
Zn1 N1 2.174(3) .
P1 O1 1.502(2) .
P1 O3 1.512(2) .
P1 O2 1.576(2) .
P1 C1 1.832(3) .
P2 O5 1.498(2) .
P2 O4 1.517(2) .
P2 O6 1.568(2) .
P2 C1 1.845(4) .
O2 H2D 0.8201 .
O5 Zn1 1.975(2) 2_545
O6 H6A 0.8200 .
O7 C1 1.448(4) .
O7 H7B 0.8200 .
N1 C3 1.323(4) .
N1 C14 1.354(4) .
N2 C12 1.329(4) .
N2 C13 1.355(4) .
C1 C2 1.542(4) .
C2 H2A 0.9599 .
C2 H2B 0.9601 .
C2 H2C 0.9600 .
C3 C4 1.400(5) .
C3 H3A 0.9299 .
C4 C5 1.363(5) .
C4 H4A 0.9300 .
C5 C6 1.402(5) .
C5 H5A 0.9301 .
C6 C14 1.402(4) .
C6 C7 1.438(5) .
C7 C8 1.352(5) .
C7 H7A 0.9302 .
C8 C9 1.425(5) .
C8 H8A 0.9300 .
C9 C13 1.406(4) .
C9 C10 1.410(5) .
C10 C11 1.366(5) .
C10 H10A 0.9300 .
C11 C12 1.395(5) .
C11 H11A 0.9300 .
C12 H12A 0.9301 .
C13 C14 1.442(4) .
