#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:28:31 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180507 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/76/7217607.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_7217607
loop_
_publ_author_name
'Tang, Si-Fu'
'Li, Liang-Jun'
'Wang, Chao'
'Zhao, Xue-Bo'
_publ_section_title
;
 Investigation of the structure variation of metal diphosphonates with the
 changing of N-donor auxiliary ligands and their properties
;
_journal_issue                   38
_journal_name_full               CrystEngComm
_journal_page_first              9104
_journal_paper_doi               10.1039/C4CE01266F
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C18 H18 N2 O6 P2 Zn'
_chemical_formula_weight         485.65
_chemical_name_systematic
; 
 ? 
;
_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                85.738(3)
_cell_angle_beta                 77.906(2)
_cell_angle_gamma                65.089(3)
_cell_formula_units_Z            2
_cell_length_a                   9.1979(7)
_cell_length_b                   10.0023(9)
_cell_length_c                   12.2994(9)
_cell_measurement_temperature    275(2)
_cell_measurement_theta_max      24.99
_cell_measurement_theta_min      3.28
_cell_volume                     1003.37(14)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_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      275(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0513
_diffrn_reflns_av_sigmaI/netI    0.0679
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8276
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         3.28
_exptl_absorpt_coefficient_mu    1.422
_exptl_absorpt_correction_T_max  0.880
_exptl_absorpt_correction_T_min  0.761
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.421
_refine_diff_density_min         -0.460
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         3458
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0752
_refine_ls_R_factor_gt           0.0416
_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)+(0.0406P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0817
_refine_ls_wR_factor_ref         0.0891
_reflns_number_gt                2505
_reflns_number_total             3458
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce01266f2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 

 Adding full bibliography for 7217600--7217608.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7217607
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 0.33179(5) 0.41462(5) 0.15768(3) 0.02629(15) Uani 1 1 d .
O1 O 0.4469(3) 0.7004(3) -0.0757(2) 0.0454(8) Uani 1 1 d .
O2 O 0.3849(3) 0.7367(3) 0.1293(2) 0.0407(7) Uani 1 1 d .
H2A H 0.3788 0.6776 0.1780 0.061 Uiso 1 1 calc R
O3 O 0.2723(3) 0.5848(3) 0.04938(19) 0.0296(6) Uani 1 1 d .
O4 O 0.4751(3) 0.3716(3) 0.4244(2) 0.0331(6) Uani 1 1 d .
O5 O 0.3443(3) 0.6515(3) 0.4457(2) 0.0376(7) Uani 1 1 d .
H5B H 0.4105 0.6243 0.4870 0.056 Uiso 1 1 calc R
O6 O 0.3517(3) 0.5347(3) 0.27194(18) 0.0314(6) Uani 1 1 d .
N1 N 0.3527(4) 0.2175(4) 0.2528(3) 0.0371(8) Uani 1 1 d .
N2 N 0.0959(4) 0.4168(4) 0.1843(3) 0.0377(8) Uani 1 1 d .
P1 P 0.32227(10) 0.71011(11) 0.02651(8) 0.0263(2) Uani 1 1 d .
P2 P 0.34126(11) 0.51731(12) 0.39663(8) 0.0270(2) Uani 1 1 d .
C1 C 0.2926(4) 1.0426(5) 0.0108(3) 0.0400(10) Uani 1 1 d .
H1A H 0.3746 0.9989 -0.0543 0.060 Uiso 1 1 calc R
H1B H 0.3348 0.9988 0.0760 0.060 Uiso 1 1 calc R
H1C H 0.2633 1.1467 0.0124 0.060 Uiso 1 1 calc R
C2 C 0.1434(4) 1.0163(4) 0.0080(3) 0.0264(9) Uani 1 1 d .
C3 C 0.1437(4) 0.8758(4) 0.0136(3) 0.0230(8) Uani 1 1 d .
C4 C 0.0015(4) 0.8629(4) 0.0040(3) 0.0271(9) Uani 1 1 d .
H4A H 0.0032 0.7692 0.0057 0.032 Uiso 1 1 calc R
C5 C -0.1443(4) 0.6108(4) 0.4854(3) 0.0308(9) Uani 1 1 d .
H5A H -0.2433 0.6858 0.4753 0.037 Uiso 1 1 calc R
C6 C -0.0107(5) 0.7638(5) 0.3758(4) 0.0515(12) Uani 1 1 d .
H6A H -0.1209 0.8379 0.3913 0.077 Uiso 1 1 calc R
H6B H 0.0222 0.7410 0.2976 0.077 Uiso 1 1 calc R
H6C H 0.0607 0.7997 0.3979 0.077 Uiso 1 1 calc R
C7 C -0.0012(4) 0.6267(4) 0.4395(3) 0.0287(9) Uani 1 1 d .
C8 C 0.1470(4) 0.5115(4) 0.4546(3) 0.0259(9) Uani 1 1 d .
C9 C 0.4903(6) 0.1168(5) 0.2781(4) 0.0513(12) Uani 1 1 d .
H9A H 0.5846 0.1333 0.2579 0.062 Uiso 1 1 calc R
C10 C 0.5002(7) -0.0109(6) 0.3327(5) 0.0784(17) Uani 1 1 d .
H10A H 0.5979 -0.0783 0.3510 0.094 Uiso 1 1 calc R
C11 C 0.3598(9) -0.0356(7) 0.3595(5) 0.092(2) Uani 1 1 d .
H11A H 0.3625 -0.1221 0.3945 0.110 Uiso 1 1 calc R
C12 C 0.2180(7) 0.0671(6) 0.3343(4) 0.0706(16) Uani 1 1 d .
H12A H 0.1227 0.0522 0.3531 0.085 Uiso 1 1 calc R
C13 C 0.2163(5) 0.1939(5) 0.2806(3) 0.0421(11) Uani 1 1 d .
C14 C 0.0705(5) 0.3095(5) 0.2470(3) 0.0383(11) Uani 1 1 d .
C15 C -0.0839(6) 0.3104(7) 0.2748(4) 0.0658(16) Uani 1 1 d .
H15A H -0.1009 0.2372 0.3196 0.079 Uiso 1 1 calc R
C16 C -0.2120(6) 0.4204(7) 0.2355(4) 0.0710(17) Uani 1 1 d .
H16A H -0.3152 0.4201 0.2518 0.085 Uiso 1 1 calc R
C17 C -0.1871(5) 0.5292(7) 0.1729(4) 0.0674(16) Uani 1 1 d .
H17A H -0.2723 0.6054 0.1468 0.081 Uiso 1 1 calc R
C18 C -0.0302(5) 0.5229(6) 0.1494(4) 0.0598(14) Uani 1 1 d .
H18A H -0.0123 0.5972 0.1067 0.072 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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
O1 Zn1 O6 106.88(11) 2_665 .
O1 Zn1 O3 96.78(10) 2_665 .
O6 Zn1 O3 93.18(10) . .
O1 Zn1 N2 139.21(13) 2_665 .
O6 Zn1 N2 112.25(11) . .
O3 Zn1 N2 92.22(11) . .
O1 Zn1 N1 87.26(12) 2_665 .
O6 Zn1 N1 99.84(11) . .
O3 Zn1 N1 164.64(10) . .
N2 Zn1 N1 75.37(13) . .
P1 O1 Zn1 145.74(18) . 2_665
P1 O3 Zn1 132.02(14) . .
P2 O6 Zn1 131.63(15) . .
C9 N1 C13 118.8(4) . .
C9 N1 Zn1 125.0(3) . .
C13 N1 Zn1 116.1(3) . .
C18 N2 C14 118.4(3) . .
C18 N2 Zn1 123.7(3) . .
C14 N2 Zn1 117.7(3) . .
O1 P1 O3 117.81(16) . .
O1 P1 O2 108.11(15) . .
O3 P1 O2 109.77(14) . .
O1 P1 C3 105.90(15) . .
O3 P1 C3 108.43(15) . .
O2 P1 C3 106.16(16) . .
O6 P2 O5 109.53(14) . .
O6 P2 O4 111.33(15) . .
O5 P2 O4 112.94(14) . .
O6 P2 C8 107.07(13) . .
O5 P2 C8 108.27(16) . .
O4 P2 C8 107.45(16) . .
C4 C2 C3 118.0(3) 2_575 .
C4 C2 C1 118.8(3) 2_575 .
C3 C2 C1 123.2(3) . .
C4 C3 C2 118.6(3) . .
C4 C3 P1 118.5(3) . .
C2 C3 P1 122.8(2) . .
C3 C4 C2 123.4(3) . 2_575
C8 C5 C7 123.2(3) 2_566 .
C5 C7 C8 117.5(3) . .
C5 C7 C6 119.4(3) . .
C8 C7 C6 123.1(3) . .
C5 C8 C7 119.3(3) 2_566 .
C5 C8 P2 119.0(3) 2_566 .
C7 C8 P2 121.7(3) . .
N1 C9 C10 123.1(5) . .
C9 C10 C11 117.7(5) . .
C12 C11 C10 119.6(5) . .
C11 C12 C13 119.6(5) . .
N1 C13 C12 121.1(5) . .
N1 C13 C14 115.1(4) . .
C12 C13 C14 123.8(4) . .
N2 C14 C15 120.8(4) . .
N2 C14 C13 115.5(3) . .
C15 C14 C13 123.7(4) . .
C16 C15 C14 119.5(5) . .
C17 C16 C15 119.8(4) . .
C16 C17 C18 117.7(5) . .
N2 C18 C17 123.7(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.955(2) 2_665
Zn1 O6 1.999(2) .
Zn1 O3 2.038(2) .
Zn1 N2 2.117(3) .
Zn1 N1 2.174(3) .
O1 P1 1.492(2) .
O1 Zn1 1.955(2) 2_665
O2 P1 1.576(3) .
O3 P1 1.497(3) .
O4 P2 1.532(3) .
O5 P2 1.525(3) .
O6 P2 1.518(2) .
N1 C9 1.325(5) .
N1 C13 1.344(5) .
N2 C18 1.327(5) .
N2 C14 1.346(5) .
P1 C3 1.802(3) .
P2 C8 1.803(3) .
C1 C2 1.509(4) .
C2 C4 1.399(5) 2_575
C2 C3 1.401(5) .
C3 C4 1.396(4) .
C4 C2 1.399(5) 2_575
C5 C8 1.387(5) 2_566
C5 C7 1.389(4) .
C6 C7 1.507(5) .
C7 C8 1.404(5) .
C8 C5 1.387(5) 2_566
C9 C10 1.375(6) .
C10 C11 1.384(7) .
C11 C12 1.358(7) .
C12 C13 1.381(6) .
C13 C14 1.471(6) .
C14 C15 1.386(5) .
C15 C16 1.379(7) .
C16 C17 1.356(7) .
C17 C18 1.386(5) .
