#------------------------------------------------------------------------------
#$Date: 2018-09-15 14:39:18 +0300 (Sat, 15 Sep 2018) $
#$Revision: 210991 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/70/7117064.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_7117064
loop_
_publ_author_name
'Wang, Chih-Min'
'Chang, Tsung-Yuan'
'Lee, Li-Wei'
'Lin, Hsiu-Mei'
'Lu, Kuang-Lieh'
'Lii, Kwang-Hwa'
_publ_section_title
;
 The first zinc phosphite with remarkable structural and functional
 transformations
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   37
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              7824
_journal_page_last               7826
_journal_paper_doi               10.1039/c5cc01886b
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'C18 H18 N5 O10 P3 Zn3'
_chemical_formula_weight         753.39
_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
_audit_update_record
;
2015-02-25 deposited with the CCDC.
2015-04-08 downloaded from the CCDC.
;
_cell_angle_alpha                73.526(13)
_cell_angle_beta                 88.045(14)
_cell_angle_gamma                71.284(12)
_cell_formula_units_Z            2
_cell_length_a                   9.149(3)
_cell_length_b                   11.202(4)
_cell_length_c                   14.628(5)
_cell_measurement_temperature    296(2)
_cell_volume                     1358.9(8)
_computing_cell_refinement       'Bruker X8 Apex'
_computing_data_collection       'Bruker X8 Apex'
_computing_data_reduction        'Bruker X8 Apex'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'omega scan'
_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  0.1968
_diffrn_reflns_av_sigmaI/netI    0.1688
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            48630
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    2.863
_exptl_absorpt_correction_T_max  0.942
_exptl_absorpt_correction_T_min  0.844
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS program'
_exptl_crystal_colour            thin-plate
_exptl_crystal_density_diffrn    1.841
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       yellow
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.253
_refine_diff_density_min         -1.413
_refine_diff_density_rms         0.254
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         6229
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.2472
_refine_ls_R_factor_gt           0.1320
_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)+(0.1930P)²+27.8142P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3552
_refine_ls_wR_factor_ref         0.4261
_reflns_number_gt                2765
_reflns_number_total             6229
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cc01886b2.cif
_cod_data_source_block           NCU_2a
_cod_depositor_comments
;
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 3105 2015-03-04 15:46:00Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7117064
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 1.8496(2) 0.18320(19) -0.01364(15) 0.0500(6) Uani 1 1 d . . .
Zn2 Zn 1.2906(3) 0.2364(2) -0.26010(16) 0.0570(7) Uani 1 1 d . . .
Zn3 Zn 0.5055(3) 1.4873(2) -0.84766(15) 0.0573(7) Uani 1 1 d . . .
P1 P 1.7501(5) 0.4792(4) -0.0030(4) 0.0476(11) Uani 1 1 d . . .
P2 P 2.0658(5) 0.0796(5) -0.1636(4) 0.0503(12) Uani 1 1 d . . .
H2 H 1.9737 0.1228 -0.2387 0.050 Uiso 1 1 d . . .
P3 P 1.5888(5) 0.2275(5) -0.1643(4) 0.0515(12) Uani 1 1 d . . .
H3 H 1.6478 0.1546 -0.2334 0.050 Uiso 1 1 d . . .
O1 O 1.6593(19) 0.5409(16) -0.0944(12) 0.086(5) Uani 1 1 d . . .
O2 O 1.669(2) 0.525(2) 0.0769(13) 0.109(6) Uani 1 1 d . . .
O3A O 1.793(4) 0.330(4) 0.036(3) 0.081(8) Uani 0.50 1 d P . .
O3B O 1.853(4) 0.348(4) -0.004(3) 0.081(8) Uani 0.50 1 d P . .
O4 O 2.0143(15) 0.1678(14) -0.0995(10) 0.063(4) Uani 1 1 d . . .
O5 O 2.1022(19) -0.0667(14) -0.1112(10) 0.080(4) Uani 1 1 d . . .
O6 O 2.1926(17) 0.1062(15) -0.2254(12) 0.079(4) Uani 1 1 d . . .
O7 O 1.6746(16) 0.1599(14) -0.0689(10) 0.066(4) Uani 1 1 d . . .
O8 O 1.4310(14) 0.2075(13) -0.1517(9) 0.061(3) Uani 1 1 d . . .
O9 O 1.5776(18) 0.3691(13) -0.2071(10) 0.071(4) Uani 1 1 d . . .
N1 N 0.6384(19) 0.8361(15) -0.0365(11) 0.055(4) Uani 1 1 d . . .
H4 H 0.6223 0.8178 0.0295 0.050 Uiso 1 1 d . . .
N2 N 1.1464(19) 0.4265(16) -0.2969(12) 0.064(4) Uani 1 1 d . . .
N3 N 0.582(2) 1.3286(16) -0.7289(11) 0.061(4) Uani 1 1 d . . .
N4 N 0.6566(19) 1.0128(14) -0.3901(11) 0.058(4) Uani 1 1 d . . .
N5 N 0.8333(18) 0.8977(14) -0.4679(11) 0.057(4) Uani 1 1 d . . .
C1 C 0.787(2) 0.8026(19) -0.0604(14) 0.054(5) Uani 1 1 d . . .
H1A H 0.8665 0.7668 -0.0128 0.065 Uiso 1 1 calc R . .
C2 C 0.821(2) 0.8207(18) -0.1530(16) 0.058(5) Uani 1 1 d . . .
H2A H 0.9236 0.7976 -0.1687 0.070 Uiso 1 1 calc R . .
C3 C 0.521(2) 0.8903(16) -0.1030(15) 0.057(5) Uani 1 1 d . . .
H3A H 0.4195 0.9167 -0.0849 0.068 Uiso 1 1 calc R . .
C4 C 0.5495(19) 0.9074(16) -0.2005(14) 0.049(4) Uani 1 1 d . . .
H4A H 0.4690 0.9402 -0.2473 0.059 Uiso 1 1 calc R . .
C5 C 0.7042(19) 0.8731(14) -0.2241(13) 0.046(4) Uani 1 1 d . . .
C6 C 1.167(3) 0.517(2) -0.3738(16) 0.085(8) Uani 1 1 d . . .
H6A H 1.2470 0.4910 -0.4122 0.102 Uiso 1 1 calc R . .
C7 C 1.075(2) 0.647(2) -0.3989(17) 0.073(6) Uani 1 1 d . . .
H7A H 1.0977 0.7082 -0.4504 0.088 Uiso 1 1 calc R . .
C8 C 1.030(3) 0.4660(18) -0.2443(15) 0.067(6) Uani 1 1 d . . .
H8A H 1.0189 0.4055 -0.1882 0.081 Uiso 1 1 calc R . .
C9 C 0.925(2) 0.5899(18) -0.2673(15) 0.061(5) Uani 1 1 d . . .
H9A H 0.8396 0.6098 -0.2312 0.073 Uiso 1 1 calc R . .
C10 C 0.947(2) 0.6876(17) -0.3468(15) 0.063(5) Uani 1 1 d . . .
C11 C 0.697(3) 1.2229(17) -0.7264(13) 0.062(6) Uani 1 1 d . . .
H11A H 0.7494 1.2178 -0.7815 0.075 Uiso 1 1 calc R . .
C12 C 0.744(3) 1.1199(19) -0.6461(15) 0.067(6) Uani 1 1 d . . .
H12A H 0.8286 1.0477 -0.6480 0.080 Uiso 1 1 calc R . .
C13 C 0.504(3) 1.331(2) -0.6472(14) 0.073(6) Uani 1 1 d . . .
H13A H 0.4199 1.4051 -0.6474 0.087 Uiso 1 1 calc R . .
C14 C 0.545(2) 1.233(2) -0.5692(14) 0.068(6) Uani 1 1 d . . .
H14A H 0.4876 1.2393 -0.5159 0.081 Uiso 1 1 calc R . .
C15 C 0.672(2) 1.1179(17) -0.5623(13) 0.054(5) Uani 1 1 d . . .
C16 C 0.7371(18) 0.8976(14) -0.3266(12) 0.041(4) Uani 1 1 d . . .
C17 C 0.844(2) 0.8267(18) -0.3756(14) 0.054(5) Uani 1 1 d . . .
C18 C 0.719(2) 1.0087(17) -0.4749(13) 0.051(4) Uani 1 1 d . . .
OW1 O 1.4220(12) 0.2070(11) -0.3602(8) 0.051(3) 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 O3B 105.9(15) 2_955 .
O5 Zn1 O3A 90.5(15) 2_955 .
O3B Zn1 O3A 25.0(12) . .
O5 Zn1 O4 116.3(7) 2_955 .
O3B Zn1 O4 93.3(11) . .
O3A Zn1 O4 118.1(11) . .
O5 Zn1 O7 108.4(7) 2_955 .
O3B Zn1 O7 123.6(13) . .
O3A Zn1 O7 113.0(13) . .
O4 Zn1 O7 109.2(6) . .
O6 Zn2 OW1 109.3(6) 1_455 .
O6 Zn2 O8 107.4(7) 1_455 .
OW1 Zn2 O8 104.7(5) . .
O6 Zn2 N2 115.6(7) 1_455 .
OW1 Zn2 N2 110.1(6) . .
O8 Zn2 N2 109.1(6) . .
O1 Zn3 O2 119.7(8) 2_774 1_464
O1 Zn3 O9 109.4(7) 2_774 2_774
O2 Zn3 O9 105.7(7) 1_464 2_774
O1 Zn3 N3 105.0(7) 2_774 .
O2 Zn3 N3 113.4(8) 1_464 .
O9 Zn3 N3 102.3(6) 2_774 .
O1 P1 O3B 108(2) . .
O1 P1 O2 113.2(11) . .
O3B P1 O2 130.4(19) . .
O1 P1 O3A 116.6(19) . .
O3B P1 O3A 31.7(15) . .
O2 P1 O3A 102.5(17) . .
O6 P2 O4 113.4(8) . .
O6 P2 O5 112.3(9) . .
O4 P2 O5 113.7(8) . .
O6 P2 H2 89.3 . .
O4 P2 H2 110.6 . .
O5 P2 H2 115.3 . .
O7 P3 O9 116.2(8) . .
O7 P3 O8 105.4(8) . .
O9 P3 O8 113.1(8) . .
O7 P3 H3 111.9 . .
O9 P3 H3 109.6 . .
O8 P3 H3 99.5 . .
P1 O1 Zn3 134.8(9) . 2_774
P1 O2 Zn3 133.3(13) . 1_646
O3B O3A P1 71(4) . .
O3B O3A Zn1 77(4) . .
P1 O3A Zn1 137(3) . .
O3A O3B P1 78(4) . .
O3A O3B Zn1 78(4) . .
P1 O3B Zn1 142(2) . .
P2 O4 Zn1 130.5(8) . .
P2 O5 Zn1 140.0(10) . 2_955
P2 O6 Zn2 137.7(10) . 1_655
P3 O7 Zn1 130.8(8) . .
P3 O8 Zn2 122.7(8) . .
P3 O9 Zn3 127.9(9) . 2_774
C3 N1 C1 121.6(16) . .
C3 N1 H4 122.0 . .
C1 N1 H4 116.5 . .
C8 N2 C6 117.2(17) . .
C8 N2 Zn2 121.2(14) . .
C6 N2 Zn2 121.6(13) . .
C11 N3 C13 117.4(16) . .
C11 N3 Zn3 124.2(13) . .
C13 N3 Zn3 118.4(13) . .
C16 N4 C18 105.6(15) . .
C18 N5 C17 105.4(15) . .
N1 C1 C2 120.6(17) . .
N1 C1 H1A 119.7 . .
C2 C1 H1A 119.7 . .
C1 C2 C5 120.3(18) . .
C1 C2 H2A 119.9 . .
C5 C2 H2A 119.9 . .
N1 C3 C4 120.1(17) . .
N1 C3 H3A 119.9 . .
C4 C3 H3A 119.9 . .
C5 C4 C3 117.5(18) . .
C5 C4 H4A 121.2 . .
C3 C4 H4A 121.2 . .
C2 C5 C4 119.9(17) . .
C2 C5 C16 121.8(16) . .
C4 C5 C16 118.3(16) . .
N2 C6 C7 123(2) . .
N2 C6 H6A 118.4 . .
C7 C6 H6A 118.4 . .
C6 C7 C10 120(2) . .
C6 C7 H7A 120.1 . .
C10 C7 H7A 120.1 . .
N2 C8 C9 124.1(19) . .
N2 C8 H8A 118.0 . .
C9 C8 H8A 118.0 . .
C8 C9 C10 119.2(17) . .
C8 C9 H9A 120.4 . .
C10 C9 H9A 120.4 . .
C7 C10 C9 116.3(16) . .
C7 C10 C17 120.2(17) . .
C9 C10 C17 123.5(17) . .
N3 C11 C12 122.3(18) . .
N3 C11 H11A 118.8 . .
C12 C11 H11A 118.8 . .
C11 C12 C15 122.8(18) . .
C11 C12 H12A 118.6 . .
C15 C12 H12A 118.6 . .
C14 C13 N3 121.8(17) . .
C14 C13 H13A 119.1 . .
N3 C13 H13A 119.1 . .
C13 C14 C15 122.8(18) . .
C13 C14 H14A 118.6 . .
C15 C14 H14A 118.6 . .
C12 C15 C14 112.9(17) . .
C12 C15 C18 124.1(17) . .
C14 C15 C18 123.1(17) . .
N4 C16 C17 107.3(16) . .
N4 C16 C5 119.7(14) . .
C17 C16 C5 132.9(15) . .
N5 C17 C16 109.5(15) . .
N5 C17 C10 118.7(16) . .
C16 C17 C10 131.3(18) . .
N5 C18 N4 112.2(15) . .
N5 C18 C15 124.1(17) . .
N4 C18 C15 123.6(16) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O5 1.888(14) 2_955
Zn1 O3B 1.90(4) .
Zn1 O3A 1.90(4) .
Zn1 O4 1.925(12) .
Zn1 O7 1.940(13) .
Zn2 O6 1.892(14) 1_455
Zn2 OW1 1.897(10) .
Zn2 O8 1.962(13) .
Zn2 N2 2.039(16) .
Zn3 O1 1.907(16) 2_774
Zn3 O2 1.919(19) 1_464
Zn3 O9 1.926(13) 2_774
Zn3 N3 2.049(15) .
P1 O1 1.462(17) .
P1 O3B 1.48(3) .
P1 O2 1.490(17) .
P1 O3A 1.53(4) .
P2 O6 1.500(15) .
P2 O4 1.508(13) .
P2 O5 1.530(16) .
P2 H2 1.2851 .
P3 O7 1.493(14) .
P3 O9 1.502(14) .
P3 O8 1.527(14) .
P3 H3 1.4593 .
O1 Zn3 1.907(16) 2_774
O2 Zn3 1.919(19) 1_646
O3A O3B 0.82(4) .
O5 Zn1 1.888(14) 2_955
O6 Zn2 1.892(14) 1_655
O9 Zn3 1.926(13) 2_774
N1 C3 1.34(2) .
N1 C1 1.35(2) .
N1 H4 0.9451 .
N2 C8 1.33(2) .
N2 C6 1.34(3) .
N3 C11 1.30(2) .
N3 C13 1.37(2) .
N4 C16 1.35(2) .
N4 C18 1.35(2) .
N5 C18 1.32(2) .
N5 C17 1.35(2) .
C1 C2 1.35(3) .
C1 H1A 0.9300 .
C2 C5 1.38(3) .
C2 H2A 0.9300 .
C3 C4 1.41(3) .
C3 H3A 0.9300 .
C4 C5 1.40(2) .
C4 H4A 0.9300 .
C5 C16 1.48(2) .
C6 C7 1.38(3) .
C6 H6A 0.9300 .
C7 C10 1.39(3) .
C7 H7A 0.9300 .
C8 C9 1.37(2) .
C8 H8A 0.9300 .
C9 C10 1.41(3) .
C9 H9A 0.9300 .
C10 C17 1.49(2) .
C11 C12 1.36(3) .
C11 H11A 0.9300 .
C12 C15 1.37(3) .
C12 H12A 0.9300 .
C13 C14 1.31(3) .
C13 H13A 0.9300 .
C14 C15 1.41(3) .
C14 H14A 0.9300 .
C15 C18 1.46(2) .
C16 C17 1.37(2) .
