#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:28:01 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179971 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/65/7026591.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_7026591
loop_
_publ_author_name
'Ling, Yun'
'Liao, Teng-Biao'
'Chen, Zhen-Xia'
'Zhou, Ya-Ming'
'Weng, Lin-Hong'
_publ_section_title
;
 Systematic exploration of a rutile-type zinc(II)-phosphonocarboxylate
 open framework: the factors that influence the structure.
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10712
_journal_page_last               10718
_journal_paper_doi               10.1039/c0dt00525h
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum            'C22 H21 N O19 P2 Zn3'
_chemical_formula_weight         861.45
_chemical_name_systematic
;
?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.707(5)
_cell_length_b                   17.121(7)
_cell_length_c                   36.018(14)
_cell_measurement_temperature    293(2)
_cell_volume                     8453(6)
_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-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.1173
_diffrn_reflns_av_sigmaI/netI    0.1411
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            33683
_diffrn_reflns_theta_full        25.15
_diffrn_reflns_theta_max         25.15
_diffrn_reflns_theta_min         1.13
_exptl_absorpt_coefficient_mu    1.827
_exptl_absorpt_correction_T_max  0.7225
_exptl_absorpt_correction_T_min  0.6189
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod-shape
_exptl_crystal_F_000             3456
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.086
_refine_diff_density_min         -0.593
_refine_diff_density_rms         0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.939
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         7578
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      0.943
_refine_ls_R_factor_all          0.1129
_refine_ls_R_factor_gt           0.0596
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0989P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1762
_refine_ls_wR_factor_ref         0.1990
_reflns_number_gt                3977
_reflns_number_total             7578
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt00525h.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7026591
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -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
C1 C 1.1821(6) 0.6176(5) 0.8218(2) 0.028(2) Uani 1 1 d .
C2 C 1.1889(6) 0.6409(5) 0.7850(2) 0.036(2) Uani 1 1 d .
H2 H 1.1506 0.6823 0.7769 0.043 Uiso 1 1 calc R
C3 C 1.2506(7) 0.6047(5) 0.7602(2) 0.034(2) Uani 1 1 d .
C4 C 1.3105(6) 0.5449(5) 0.7728(2) 0.033(2) Uani 1 1 d .
H4 H 1.3534 0.5206 0.7564 0.039 Uiso 1 1 calc R
C5 C 1.3068(6) 0.5211(5) 0.8094(2) 0.032(2) Uani 1 1 d .
C6 C 1.2415(6) 0.5576(5) 0.8337(2) 0.030(2) Uani 1 1 d .
H6 H 1.2380 0.5412 0.8583 0.036 Uiso 1 1 calc R
C7 C 1.2548(8) 0.6318(6) 0.7203(3) 0.045(3) Uani 1 1 d .
C8 C 1.3690(7) 0.4544(5) 0.8222(3) 0.042(2) Uani 1 1 d .
C9 C 0.7819(6) 0.8369(4) 0.9208(2) 0.0238(19) Uani 1 1 d .
C10 C 0.7446(6) 0.8103(5) 0.9550(2) 0.032(2) Uani 1 1 d .
H10 H 0.7692 0.7649 0.9656 0.039 Uiso 1 1 calc R
C11 C 0.6705(7) 0.8522(5) 0.9729(2) 0.031(2) Uani 1 1 d .
C12 C 0.6350(7) 0.9199(5) 0.9570(2) 0.035(2) Uani 1 1 d .
H12 H 0.5857 0.9477 0.9688 0.042 Uiso 1 1 calc R
C13 C 0.6719(6) 0.9471(5) 0.9235(2) 0.029(2) Uani 1 1 d .
C14 C 0.7446(6) 0.9055(4) 0.9060(2) 0.027(2) Uani 1 1 d .
H14 H 0.7694 0.9239 0.8836 0.032 Uiso 1 1 calc R
C15 C 0.6299(7) 0.8250(5) 1.0096(3) 0.038(2) Uani 1 1 d .
C16 C 0.6343(7) 1.0213(5) 0.9078(3) 0.034(2) Uani 1 1 d .
C21 C 0.5107(14) 0.4454(12) 0.7032(6) 0.166(9) Uani 1 1 d .
H21A H 0.4600 0.4088 0.6974 0.249 Uiso 1 1 calc R
H21B H 0.5386 0.4651 0.6806 0.249 Uiso 1 1 calc R
H21C H 0.4839 0.4880 0.7172 0.249 Uiso 1 1 calc R
C22 C 0.5907(16) 0.4043(14) 0.7262(6) 0.173(10) Uani 1 1 d .
H22A H 0.6261 0.3698 0.7096 0.207 Uiso 1 1 calc R
H22B H 0.6363 0.4441 0.7344 0.207 Uiso 1 1 calc R
C23 C 0.6416(16) 0.3358(15) 0.7785(6) 0.181(11) Uani 1 1 d .
H23A H 0.6892 0.3085 0.7634 0.217 Uiso 1 1 calc R
H23B H 0.6172 0.2999 0.7971 0.217 Uiso 1 1 calc R
C24 C 0.5413(14) 0.2295(12) 0.7312(6) 0.178(10) Uani 1 1 d .
H24A H 0.5720 0.2506 0.7094 0.266 Uiso 1 1 calc R
H24B H 0.4856 0.1990 0.7240 0.266 Uiso 1 1 calc R
H24C H 0.5869 0.1969 0.7442 0.266 Uiso 1 1 calc R
C25 C 0.5126(19) 0.2881(11) 0.7534(7) 0.214(15) Uani 1 1 d .
H25A H 0.5093 0.2668 0.7783 0.257 Uiso 1 1 calc R
H25B H 0.4462 0.3006 0.7463 0.257 Uiso 1 1 calc R
C26 C 0.6869(17) 0.4024(12) 0.7963(5) 0.187(11) Uani 1 1 d .
H26A H 0.7237 0.3851 0.8175 0.280 Uiso 1 1 calc R
H26B H 0.6374 0.4384 0.8043 0.280 Uiso 1 1 calc R
H26C H 0.7298 0.4279 0.7791 0.280 Uiso 1 1 calc R
N1 N 0.5647(10) 0.3622(8) 0.7562(4) 0.110(4) Uani 1 1 d .
O1 O 0.9992(4) 0.6527(4) 0.83596(18) 0.054(2) Uani 1 1 d .
O2 O 1.1264(5) 0.7521(4) 0.8485(2) 0.070(2) Uani 1 1 d .
O3 O 1.1117(5) 0.6362(4) 0.89004(17) 0.0541(19) Uani 1 1 d .
O4 O 1.1976(7) 0.6808(6) 0.7104(2) 0.104(4) Uani 1 1 d .
O5 O 1.3185(5) 0.6013(4) 0.70031(17) 0.0513(19) Uani 1 1 d .
O6 O 1.4215(7) 0.4200(5) 0.8007(2) 0.091(3) Uani 1 1 d .
O7 O 1.3627(5) 0.4369(4) 0.85633(18) 0.0473(18) Uani 1 1 d .
O8 O 0.8183(4) 0.7273(3) 0.87134(16) 0.0375(16) Uani 1 1 d .
O9 O 0.9347(4) 0.7382(3) 0.92541(16) 0.0365(15) Uani 1 1 d .
O10 O 0.9349(4) 0.8407(3) 0.87547(17) 0.0414(16) Uani 1 1 d .
O11 O 0.6595(6) 0.7629(4) 1.0231(2) 0.078(3) Uani 1 1 d .
O12 O 0.5679(5) 0.8677(4) 1.02381(16) 0.0437(17) Uani 1 1 d .
O13 O 0.5710(6) 1.0553(4) 0.92611(19) 0.061(2) Uani 1 1 d .
O14 O 0.6656(5) 1.0438(4) 0.87714(17) 0.0447(17) Uani 1 1 d .
O15 O 1.1304(6) 0.8452(4) 0.9241(2) 0.079(3) Uani 1 1 d .
O16 O 0.308(3) 0.926(2) 0.9762(11) 0.38(3) Uani 0.60 1 d P
O17 O 0.245(2) 0.9638(14) 0.9437(6) 0.104(8) Uani 0.40 1 d P
O18 O 0.3730(7) 0.2493(8) 0.6482(3) 0.153(5) Uani 1 1 d U
O19 O 0.476(3) 0.083(2) 0.6040(11) 0.29(2) Uani 0.50 1 d PU
O20 O 0.524(3) 0.1909(16) 0.5432(10) 0.249(17) Uani 0.50 1 d PU
O21 O 0.6211(19) 0.251(2) 0.6158(7) 0.224(15) Uani 0.50 1 d PU
O22 O 0.5197(14) 0.1778(13) 0.5970(7) 0.123(8) Uani 0.50 1 d PU
P1 P 1.09793(17) 0.66740(13) 0.85140(6) 0.0314(6) Uani 1 1 d .
P2 P 0.87501(17) 0.78219(13) 0.89694(6) 0.0263(5) Uani 1 1 d .
Zn1 Zn 0.86464(7) 0.63506(5) 0.84690(2) 0.0249(3) Uani 1 1 d .
Zn2 Zn 1.01341(7) 0.64723(5) 0.92783(2) 0.0231(3) Uani 1 1 d .
Zn3 Zn 1.07369(8) 0.84166(6) 0.87205(3) 0.0332(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
C6 C1 C2 118.2(8) . .
C6 C1 P1 123.3(6) . .
C2 C1 P1 118.5(6) . .
C3 C2 C1 122.2(8) . .
C3 C2 H2 118.9 . .
C1 C2 H2 118.9 . .
C2 C3 C4 118.8(8) . .
C2 C3 C7 120.2(8) . .
C4 C3 C7 121.0(8) . .
C5 C4 C3 120.5(8) . .
C5 C4 H4 119.8 . .
C3 C4 H4 119.8 . .
C4 C5 C6 119.3(8) . .
C4 C5 C8 119.8(8) . .
C6 C5 C8 120.9(8) . .
C1 C6 C5 121.0(8) . .
C1 C6 H6 119.5 . .
C5 C6 H6 119.5 . .
O4 C7 O5 125.2(9) . .
O4 C7 C3 118.2(9) . .
O5 C7 C3 116.6(9) . .
O6 C8 O7 123.1(9) . .
O6 C8 C5 120.8(9) . .
O7 C8 C5 116.1(8) . .
C14 C9 C10 118.5(7) . .
C14 C9 P2 121.1(6) . .
C10 C9 P2 120.4(6) . .
C11 C10 C9 120.0(7) . .
C11 C10 H10 120.0 . .
C9 C10 H10 120.0 . .
C12 C11 C10 119.5(8) . .
C12 C11 C15 119.6(8) . .
C10 C11 C15 120.9(8) . .
C11 C12 C13 121.0(8) . .
C11 C12 H12 119.5 . .
C13 C12 H12 119.5 . .
C14 C13 C12 119.2(7) . .
C14 C13 C16 121.3(7) . .
C12 C13 C16 119.5(8) . .
C13 C14 C9 121.8(7) . .
C13 C14 H14 119.1 . .
C9 C14 H14 119.1 . .
O12 C15 O11 125.1(9) . .
O12 C15 C11 115.7(8) . .
O11 C15 C11 119.2(9) . .
O13 C16 O14 124.7(8) . .
O13 C16 C13 116.4(8) . .
O14 C16 C13 118.9(8) . .
C22 C21 H21A 109.5 . .
C22 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C22 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
N1 C22 C21 119.2(19) . .
N1 C22 H22A 107.5 . .
C21 C22 H22A 107.5 . .
N1 C22 H22B 107.5 . .
C21 C22 H22B 107.5 . .
H22A C22 H22B 107.0 . .
N1 C23 C26 109(2) . .
N1 C23 H23A 109.9 . .
C26 C23 H23A 109.9 . .
N1 C23 H23B 109.9 . .
C26 C23 H23B 109.9 . .
H23A C23 H23B 108.3 . .
C25 C24 H24A 109.5 . .
C25 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C25 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C24 C25 N1 123.3(19) . .
C24 C25 H25A 106.5 . .
N1 C25 H25A 106.5 . .
C24 C25 H25B 106.5 . .
N1 C25 H25B 106.5 . .
H25A C25 H25B 106.5 . .
C23 C26 H26A 109.5 . .
C23 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C23 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C22 N1 C23 115.7(18) . .
C22 N1 C25 122.5(18) . .
C23 N1 C25 97.3(17) . .
P1 O1 Zn1 146.1(4) . .
P1 O2 Zn3 130.5(4) . .
P1 O3 Zn2 122.2(4) . .
C7 O5 Zn1 128.5(6) . 6_657
C8 O7 Zn3 116.9(6) . 7_855
P2 O8 Zn1 128.0(3) . .
P2 O9 Zn2 138.4(4) . .
P2 O10 Zn3 125.6(4) . .
C15 O12 Zn2 124.6(6) . 3_467
C16 O13 Zn2 144.3(6) . 7_765
C16 O14 Zn1 132.1(6) . 7_765
O1 P1 O3 113.6(4) . .
O1 P1 O2 112.0(5) . .
O3 P1 O2 111.9(5) . .
O1 P1 C1 106.5(4) . .
O3 P1 C1 107.6(4) . .
O2 P1 C1 104.5(4) . .
O10 P2 O9 112.6(4) . .
O10 P2 O8 112.1(4) . .
O9 P2 O8 112.2(4) . .
O10 P2 C9 106.5(3) . .
O9 P2 C9 108.5(3) . .
O8 P2 C9 104.3(4) . .
O5 Zn1 O1 100.6(3) 6_557 .
O5 Zn1 O8 123.4(3) 6_557 .
O1 Zn1 O8 106.5(3) . .
O5 Zn1 O14 100.7(3) 6_557 7_755
O1 Zn1 O14 116.6(3) . 7_755
O8 Zn1 O14 109.5(3) . 7_755
O9 Zn2 O12 111.9(3) . 3_567
O9 Zn2 O3 116.5(3) . .
O12 Zn2 O3 111.0(3) 3_567 .
O9 Zn2 O13 108.9(3) . 7_755
O12 Zn2 O13 98.8(3) 3_567 7_755
O3 Zn2 O13 108.2(3) . 7_755
O2 Zn3 O10 113.7(3) . .
O2 Zn3 O7 112.3(3) . 7_865
O10 Zn3 O7 118.4(3) . 7_865
O2 Zn3 O15 106.9(4) . .
O10 Zn3 O15 108.8(3) . .
O7 Zn3 O15 94.2(3) 7_865 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C6 1.380(11) .
C1 C2 1.385(11) .
C1 P1 1.788(8) .
C2 C3 1.379(11) .
C2 H2 0.9300 .
C3 C4 1.389(11) .
C3 C7 1.509(12) .
C4 C5 1.384(11) .
C4 H4 0.9300 .
C5 C6 1.399(11) .
C5 C8 1.497(11) .
C6 H6 0.9300 .
C7 O4 1.203(11) .
C7 O5 1.246(11) .
C8 O6 1.212(11) .
C8 O7 1.267(11) .
C9 C14 1.388(10) .
C9 C10 1.408(11) .
C9 P2 1.802(8) .
C10 C11 1.402(11) .
C10 H10 0.9300 .
C11 C12 1.383(11) .
C11 C15 1.509(11) .
C12 C13 1.388(11) .
C12 H12 0.9300 .
C13 C14 1.378(11) .
C13 C16 1.482(11) .
C14 H14 0.9300 .
C15 O12 1.231(10) .
C15 O11 1.237(10) .
C16 O13 1.235(10) .
C16 O14 1.246(10) .
C21 C22 1.55(2) .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C22 N1 1.347(19) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 N1 1.40(2) .
C23 C26 1.45(2) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C24 C25 1.34(2) .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C25 N1 1.46(2) .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
O1 P1 1.485(7) .
O1 Zn1 1.909(6) .
O2 P1 1.506(7) .
O2 Zn3 1.894(7) .
O3 P1 1.502(6) .
O3 Zn2 1.924(6) .
O5 Zn1 1.904(6) 6_657
O7 Zn3 1.934(6) 7_855
O8 P2 1.529(6) .
O8 Zn1 1.916(6) .
O9 P2 1.513(6) .
O9 Zn2 1.897(5) .
O10 P2 1.508(6) .
O10 Zn3 1.907(6) .
O12 Zn2 1.912(6) 3_467
O13 Zn2 1.955(6) 7_765
O14 Zn1 1.949(6) 7_765
O15 Zn3 2.029(7) .
Zn1 O5 1.904(6) 6_557
Zn1 O14 1.949(6) 7_755
Zn2 O12 1.912(6) 3_567
Zn2 O13 1.955(6) 7_755
Zn3 O7 1.934(6) 7_865
