#------------------------------------------------------------------------------
#$Date: 2016-01-05 08:45:14 +0200 (Tue, 05 Jan 2016) $
#$Revision: 173502 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/52/7055262.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_7055262
loop_
_publ_author_name
'Zhu, Yan-Yu'
'Wang, Mei-Ling'
'Ma, Ming-Xue'
'Sun, Zhen-Gang'
'Jiao, Cheng-Qi'
'Ma, Chao'
'Li, Huan-Yu'
_publ_section_title
;
 Transition metal phosphonates with supramolecular structures: syntheses,
 structures, surface photovoltage and luminescence properties
;
_journal_issue                   1
_journal_name_full               'New J. Chem.'
_journal_page_first              578
_journal_paper_doi               10.1039/C5NJ02417J
_journal_volume                  40
_journal_year                    2016
_chemical_formula_sum            'C24 H20 N2 O6 P2 Zn'
_chemical_formula_weight         559.75
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-10-30 deposited with the CCDC.
2015-11-12 downloaded from the CCDC.
;
_cell_angle_alpha                105.5630(10)
_cell_angle_beta                 114.9730(10)
_cell_angle_gamma                103.1950(10)
_cell_formula_units_Z            2
_cell_length_a                   11.1636(6)
_cell_length_b                   11.3733(6)
_cell_length_c                   11.8809(6)
_cell_measurement_reflns_used    4230
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.24
_cell_measurement_theta_min      2.19
_cell_volume                     1212.38(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0131
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_laue_measured_fraction_full 0.991
_diffrn_reflns_laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7011
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.499
_diffrn_reflns_theta_min         2.020
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.188
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             572
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.340
_refine_diff_density_min         -0.360
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         4955
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0266
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0339P)²+0.5776P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0666
_refine_ls_wR_factor_ref         0.0698
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4419
_reflns_number_total             4955
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5nj02417j2.cif
_cod_data_source_block           szg226
_cod_database_code               7055262
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.871
_shelx_estimated_absorpt_t_max   0.965
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Zn1 Zn 0.04751(2) 0.14635(2) 0.19581(2) 0.02164(7) Uani 1 1 d . .
P1 P 0.05925(5) 0.41701(5) 0.15066(5) 0.02345(11) Uani 1 1 d . .
P2 P -0.20307(5) -0.14156(5) -0.01600(5) 0.02234(11) Uani 1 1 d . .
O1 O -0.00207(14) 0.30450(13) 0.17939(14) 0.0285(3) Uani 1 1 d . .
O2 O 0.05964(17) 0.38238(14) 0.01915(14) 0.0358(3) Uani 1 1 d . .
O3 O -0.02874(16) 0.50728(14) 0.15307(15) 0.0332(3) Uani 1 1 d . .
H3 H -0.0373 0.5375 0.0960 0.040 Uiso 1 1 calc R U
O4 O -0.14391(14) 0.00638(13) 0.06321(14) 0.0328(3) Uani 1 1 d . .
O5 O -0.13093(15) -0.20593(14) 0.08061(13) 0.0316(3) Uani 1 1 d . .
H5A H -0.1100 -0.2644 0.0401 0.038 Uiso 1 1 d R U
O6 O -0.19171(14) -0.18638(14) -0.14066(13) 0.0295(3) Uani 1 1 d . .
N1 N 0.06543(18) 0.19727(16) 0.38946(16) 0.0307(4) Uani 1 1 d . .
N2 N 0.16097(17) 0.02850(16) 0.28382(17) 0.0304(4) Uani 1 1 d . .
C1 C 0.2399(2) 0.51833(19) 0.2913(2) 0.0341(4) Uani 1 1 d . .
C2 C 0.2726(3) 0.5435(2) 0.4238(2) 0.0512(6) Uani 1 1 d . .
H2B H 0.2007 0.5076 0.4396 0.061 Uiso 1 1 calc R U
C3 C 0.4114(4) 0.6215(3) 0.5336(3) 0.0726(10) Uani 1 1 d . .
H3B H 0.4318 0.6373 0.6220 0.087 Uiso 1 1 calc R U
C4 C 0.5168(3) 0.6746(3) 0.5119(4) 0.0818(11) Uani 1 1 d . .
H4A H 0.6096 0.7264 0.5854 0.098 Uiso 1 1 calc R U
C5 C 0.4873(3) 0.6523(3) 0.3831(5) 0.0835(11) Uani 1 1 d . .
H5B H 0.5603 0.6896 0.3692 0.100 Uiso 1 1 calc R U
C6 C 0.3488(3) 0.5741(3) 0.2711(3) 0.0564(7) Uani 1 1 d . .
H6B H 0.3299 0.5595 0.1833 0.068 Uiso 1 1 calc R U
C7 C -0.3894(2) -0.2059(2) -0.0659(2) 0.0306(4) Uani 1 1 d . .
C8 C -0.4511(3) -0.3286(3) -0.0709(3) 0.0637(8) Uani 1 1 d . .
H8A H -0.3967 -0.3788 -0.0496 0.076 Uiso 1 1 calc R U
C9 C -0.5947(4) -0.3772(4) -0.1076(4) 0.0910(12) Uani 1 1 d . .
H9A H -0.6353 -0.4594 -0.1097 0.109 Uiso 1 1 calc R U
C10 C -0.6759(3) -0.3060(4) -0.1404(4) 0.0810(10) Uani 1 1 d . .
H10A H -0.7720 -0.3399 -0.1661 0.097 Uiso 1 1 calc R U
C11 C -0.6171(3) -0.1857(4) -0.1359(4) 0.0775(10) Uani 1 1 d . .
H11A H -0.6724 -0.1361 -0.1569 0.093 Uiso 1 1 calc R U
C12 C -0.4740(3) -0.1358(3) -0.0999(3) 0.0558(7) Uani 1 1 d . .
H12A H -0.4350 -0.0537 -0.0988 0.067 Uiso 1 1 calc R U
C13 C 0.0155(3) 0.2799(2) 0.4394(2) 0.0412(5) Uani 1 1 d . .
H13A H -0.0309 0.3207 0.3869 0.049 Uiso 1 1 calc R U
C14 C 0.0298(3) 0.3079(3) 0.5676(3) 0.0553(7) Uani 1 1 d . .
H14A H -0.0057 0.3669 0.5998 0.066 Uiso 1 1 calc R U
C15 C 0.0964(3) 0.2479(3) 0.6448(3) 0.0602(8) Uani 1 1 d . .
H15A H 0.1063 0.2653 0.7300 0.072 Uiso 1 1 calc R U
C16 C 0.1501(3) 0.1593(3) 0.5952(2) 0.0480(6) Uani 1 1 d . .
C17 C 0.1310(2) 0.1368(2) 0.4655(2) 0.0336(4) Uani 1 1 d . .
C18 C 0.2229(3) 0.0918(3) 0.6692(3) 0.0668(8) Uani 1 1 d . .
H18A H 0.2358 0.1058 0.7551 0.080 Uiso 1 1 calc R U
C19 C 0.2726(3) 0.0089(4) 0.6167(3) 0.0709(9) Uani 1 1 d . .
H19A H 0.3202 -0.0325 0.6675 0.085 Uiso 1 1 calc R U
C20 C 0.2541(3) -0.0172(3) 0.4847(3) 0.0482(6) Uani 1 1 d . .
C21 C 0.1829(2) 0.0463(2) 0.4087(2) 0.0334(4) Uani 1 1 d . .
C22 C 0.3025(3) -0.1041(3) 0.4225(3) 0.0615(8) Uani 1 1 d . .
H22A H 0.3505 -0.1488 0.4681 0.074 Uiso 1 1 calc R U
C23 C 0.2786(3) -0.1220(3) 0.2961(3) 0.0576(7) Uani 1 1 d . .
H23A H 0.3095 -0.1795 0.2544 0.069 Uiso 1 1 calc R U
C24 C 0.2075(2) -0.0539(2) 0.2289(2) 0.0413(5) Uani 1 1 d . .
H24A H 0.1921 -0.0668 0.1425 0.050 Uiso 1 1 calc R U
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
O4 Zn1 O6 119.78(6) . 2
O4 Zn1 O1 98.14(6) . .
O6 Zn1 O1 93.24(5) 2 .
O4 Zn1 N1 106.51(6) . .
O6 Zn1 N1 132.37(6) 2 .
O1 Zn1 N1 90.70(6) . .
O4 Zn1 N2 99.93(6) . .
O6 Zn1 N2 85.03(6) 2 .
O1 Zn1 N2 160.08(6) . .
N1 Zn1 N2 76.19(6) . .
O1 P1 O2 117.50(8) . .
O1 P1 O3 107.00(8) . .
O2 P1 O3 108.57(7) . .
O1 P1 C1 108.42(9) . .
O2 P1 C1 109.10(10) . .
O3 P1 C1 105.62(9) . .
O6 P2 O4 115.66(8) . .
O6 P2 O5 109.99(7) . .
O4 P2 O5 109.66(8) . .
O6 P2 C7 108.87(8) . .
O4 P2 C7 107.34(9) . .
O5 P2 C7 104.72(9) . .
P1 O1 Zn1 132.92(8) . .
P1 O3 H3 109.5 . .
P2 O4 Zn1 135.60(8) . .
P2 O5 H5A 109.5 . .
P2 O6 Zn1 139.00(9) . 2
C13 N1 C17 118.29(18) . .
C13 N1 Zn1 125.71(15) . .
C17 N1 Zn1 115.98(14) . .
C24 N2 C21 118.53(18) . .
C24 N2 Zn1 128.11(14) . .
C21 N2 Zn1 113.36(14) . .
C6 C1 C2 118.2(2) . .
C6 C1 P1 121.57(19) . .
C2 C1 P1 120.20(17) . .
C1 C2 C3 121.0(3) . .
C1 C2 H2B 119.5 . .
C3 C2 H2B 119.5 . .
C4 C3 C2 120.0(3) . .
C4 C3 H3B 120.0 . .
C2 C3 H3B 120.0 . .
C3 C4 C5 120.1(3) . .
C3 C4 H4A 119.9 . .
C5 C4 H4A 119.9 . .
C4 C5 C6 121.0(3) . .
C4 C5 H5B 119.5 . .
C6 C5 H5B 119.5 . .
C1 C6 C5 119.7(3) . .
C1 C6 H6B 120.2 . .
C5 C6 H6B 120.2 . .
C12 C7 C8 118.1(2) . .
C12 C7 P2 121.67(17) . .
C8 C7 P2 120.23(18) . .
C7 C8 C9 120.1(3) . .
C7 C8 H8A 120.0 . .
C9 C8 H8A 120.0 . .
C10 C9 C8 120.7(3) . .
C10 C9 H9A 119.7 . .
C8 C9 H9A 119.7 . .
C11 C10 C9 119.9(3) . .
C11 C10 H10A 120.0 . .
C9 C10 H10A 120.0 . .
C10 C11 C12 120.1(3) . .
C10 C11 H11A 119.9 . .
C12 C11 H11A 119.9 . .
C7 C12 C11 121.0(3) . .
C7 C12 H12A 119.5 . .
C11 C12 H12A 119.5 . .
N1 C13 C14 122.7(2) . .
N1 C13 H13A 118.7 . .
C14 C13 H13A 118.7 . .
C15 C14 C13 119.2(2) . .
C15 C14 H14A 120.4 . .
C13 C14 H14A 120.4 . .
C14 C15 C16 119.8(2) . .
C14 C15 H15A 120.1 . .
C16 C15 H15A 120.1 . .
C17 C16 C15 117.2(2) . .
C17 C16 C18 118.7(2) . .
C15 C16 C18 124.0(2) . .
N1 C17 C16 122.8(2) . .
N1 C17 C21 117.36(17) . .
C16 C17 C21 119.9(2) . .
C19 C18 C16 121.2(2) . .
C19 C18 H18A 119.4 . .
C16 C18 H18A 119.4 . .
C18 C19 C20 121.6(3) . .
C18 C19 H19A 119.2 . .
C20 C19 H19A 119.2 . .
C21 C20 C22 116.4(2) . .
C21 C20 C19 118.9(3) . .
C22 C20 C19 124.7(2) . .
N2 C21 C20 123.3(2) . .
N2 C21 C17 117.10(18) . .
C20 C21 C17 119.6(2) . .
C23 C22 C20 119.7(2) . .
C23 C22 H22A 120.1 . .
C20 C22 H22A 120.1 . .
C22 C23 C24 119.7(3) . .
C22 C23 H23A 120.1 . .
C24 C23 H23A 120.1 . .
N2 C24 C23 122.4(2) . .
N2 C24 H24A 118.8 . .
C23 C24 H24A 118.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O4 1.9599(13) .
Zn1 O6 1.9860(13) 2
Zn1 O1 2.0326(13) .
Zn1 N1 2.1241(16) .
Zn1 N2 2.2143(16) .
P1 O1 1.5014(13) .
P1 O2 1.5076(14) .
P1 O3 1.5774(13) .
P1 C1 1.802(2) .
P2 O6 1.5009(13) .
P2 O4 1.5070(14) .
P2 O5 1.5625(13) .
P2 C7 1.8015(19) .
O3 H3 0.8200 .
O5 H5A 0.8500 .
O6 Zn1 1.9859(13) 2
N1 C13 1.328(3) .
N1 C17 1.353(3) .
N2 C24 1.324(3) .
N2 C21 1.346(3) .
C1 C6 1.384(3) .
C1 C2 1.385(3) .
C2 C3 1.391(4) .
C2 H2B 0.9300 .
C3 C4 1.352(5) .
C3 H3B 0.9300 .
C4 C5 1.357(5) .
C4 H4A 0.9300 .
C5 C6 1.397(4) .
C5 H5B 0.9300 .
C6 H6B 0.9300 .
C7 C12 1.372(3) .
C7 C8 1.382(3) .
C8 C9 1.394(4) .
C8 H8A 0.9300 .
C9 C10 1.355(5) .
C9 H9A 0.9300 .
C10 C11 1.352(5) .
C10 H10A 0.9300 .
C11 C12 1.391(4) .
C11 H11A 0.9300 .
C12 H12A 0.9300 .
C13 C14 1.400(3) .
C13 H13A 0.9300 .
C14 C15 1.361(4) .
C14 H14A 0.9300 .
C15 C16 1.405(4) .
C15 H15A 0.9300 .
C16 C17 1.404(3) .
C16 C18 1.437(4) .
C17 C21 1.442(3) .
C18 C19 1.343(5) .
C18 H18A 0.9300 .
C19 C20 1.428(4) .
C19 H19A 0.9300 .
C20 C21 1.406(3) .
C20 C22 1.415(4) .
C22 C23 1.357(4) .
C22 H22A 0.9300 .
C23 C24 1.395(3) .
C23 H23A 0.9300 .
C24 H24A 0.9300 .
