#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:19:26 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179572 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/37/4503749.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_4503749
loop_
_publ_author_name
'Chen, Zhenxia'
'Zhou, Yaming'
'Weng, Linhong'
'Zhao, Dongyuan'
_publ_section_title
;
 Mixed-Solvothermal Syntheses and Structures of Six New Zinc
 Phosphonocarboxylates with Zeolite-type and Pillar-Layered Frameworks
;
_journal_issue                   11
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4045
_journal_paper_doi               10.1021/cg800374s
_journal_volume                  8
_journal_year                    2008
_chemical_formula_sum            'C14 H10 O11 P2 Zn3'
_chemical_formula_weight         612.27
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 106.445(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.962(6)
_cell_length_b                   5.0809(16)
_cell_length_c                   18.098(6)
_cell_measurement_reflns_used    843
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.996
_cell_measurement_theta_min      2.346
_cell_volume                     1760.5(10)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0465
_diffrn_reflns_av_sigmaI/netI    0.0624
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            8389
_diffrn_reflns_theta_full        27.01
_diffrn_reflns_theta_max         27.01
_diffrn_reflns_theta_min         1.06
_exptl_absorpt_coefficient_mu    4.300
_exptl_absorpt_correction_T_max  0.8137
_exptl_absorpt_correction_T_min  0.6731
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.310
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.834
_refine_diff_density_min         -0.664
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     279
_refine_ls_number_reflns         3824
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0406
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0592P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0979
_refine_ls_wR_factor_ref         0.1180
_reflns_number_gt                2810
_reflns_number_total             3824
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg800374s_si_006.cif
_cod_data_source_block           f70710b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4503749
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -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
Zn1 Zn 0.24040(3) 1.08541(12) 0.28128(3) 0.01529(16) Uani 1 1 d .
Zn2 Zn 0.26776(3) 1.58458(12) 0.41216(3) 0.01590(16) Uani 1 1 d .
Zn3 Zn 0.25124(3) 0.31234(13) 0.09972(3) 0.02013(18) Uani 1 1 d .
P1 P 0.18384(7) 1.0721(3) 0.42642(7) 0.0131(3) Uani 1 1 d .
P2 P 0.32685(7) 0.5690(3) 0.26735(7) 0.0139(3) Uani 1 1 d .
C1 C 0.0922(3) 1.0015(10) 0.3958(3) 0.0164(11) Uani 1 1 d .
C2 C 0.0649(3) 0.7966(11) 0.3450(3) 0.0239(12) Uani 1 1 d .
H2A H 0.0944 0.6936 0.3254 0.029 Uiso 1 1 calc R
C3 C -0.0065(3) 0.7468(11) 0.3238(3) 0.0241(13) Uani 1 1 d .
H3A H -0.0245 0.6082 0.2905 0.029 Uiso 1 1 calc R
C4 C -0.0508(3) 0.8998(11) 0.3514(3) 0.0180(11) Uani 1 1 d .
C5 C -0.0237(3) 1.1034(12) 0.4021(4) 0.0289(14) Uani 1 1 d .
H5A H -0.0534 1.2064 0.4213 0.035 Uiso 1 1 calc R
C6 C 0.0468(3) 1.1537(12) 0.4240(3) 0.0269(13) Uani 1 1 d .
H6A H 0.0644 1.2909 0.4580 0.032 Uiso 1 1 calc R
C7 C -0.1277(3) 0.8424(11) 0.3297(3) 0.0190(11) Uani 1 1 d .
C8 C 0.4176(3) 0.5418(10) 0.3208(3) 0.0143(10) Uani 1 1 d .
C9 C 0.4391(3) 0.3442(11) 0.3754(3) 0.0261(13) Uani 1 1 d .
H9A H 0.4069 0.2225 0.3829 0.031 Uiso 1 1 calc R
C10 C 0.5084(3) 0.3273(12) 0.4189(3) 0.0277(13) Uani 1 1 d .
H10A H 0.5223 0.1966 0.4560 0.033 Uiso 1 1 calc R
C11 C 0.5569(3) 0.5045(11) 0.4070(3) 0.0197(12) Uani 1 1 d .
C12 C 0.5365(3) 0.6982(12) 0.3512(3) 0.0262(13) Uani 1 1 d .
H12A H 0.5692 0.8144 0.3420 0.031 Uiso 1 1 calc R
C13 C 0.4666(3) 0.7172(11) 0.3092(3) 0.0231(13) Uani 1 1 d .
H13A H 0.4526 0.8500 0.2728 0.028 Uiso 1 1 calc R
C14 C 0.6304(3) 0.4992(12) 0.4579(3) 0.0227(12) Uani 1 1 d .
O1 O 0.19113(19) 1.3663(7) 0.4194(2) 0.0185(8) Uani 1 1 d .
O2 O 0.22002(18) 0.9224(7) 0.3731(2) 0.0154(8) Uani 1 1 d .
O3 O 0.21328(19) 0.9667(7) 0.5080(2) 0.0185(8) Uani 1 1 d .
O4 O -0.1669(2) 0.9776(8) 0.3552(2) 0.0247(9) Uani 1 1 d .
O5 O -0.14722(19) 0.6402(8) 0.2858(2) 0.0243(9) Uani 1 1 d .
O6 O 0.28466(18) 1.4279(7) 0.3163(2) 0.0175(8) Uani 1 1 d .
O7 O 0.3073(2) 0.8559(7) 0.2586(2) 0.0237(9) Uani 1 1 d .
O8 O 0.31797(19) 0.4267(8) 0.1925(2) 0.0214(9) Uani 1 1 d .
O9 O 0.6431(2) 0.3483(8) 0.5160(2) 0.0289(10) Uani 1 1 d .
O10 O 0.6755(2) 0.6406(11) 0.4446(3) 0.0521(15) Uani 1 1 d .
O11 O 0.1940(3) -0.0214(9) 0.0825(3) 0.0356(12) Uani 1 1 d .
H11A H 0.201(4) -0.164(16) 0.054(5) 0.06(3) Uiso 1 1 d .
H11B H 0.183(3) -0.098(12) 0.113(4) 0.021(18) Uiso 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'
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
O7 Zn1 O5 124.22(17) . 2
O7 Zn1 O6 109.39(16) . .
O5 Zn1 O6 109.78(16) 2 .
O7 Zn1 O2 104.23(15) . .
O5 Zn1 O2 101.28(16) 2 .
O6 Zn1 O2 106.06(14) . .
O9 Zn2 O1 131.36(17) 3_676 .
O9 Zn2 O2 110.28(16) 3_676 1_565
O1 Zn2 O2 102.18(15) . 1_565
O9 Zn2 O6 107.69(17) 3_676 .
O1 Zn2 O6 99.26(15) . .
O2 Zn2 O6 102.36(14) 1_565 .
O8 Zn3 O3 124.92(16) . 4_575
O8 Zn3 O11 127.80(19) . .
O3 Zn3 O11 106.45(18) 4_575 .
O8 Zn3 O10 94.35(17) . 2_645
O3 Zn3 O10 93.44(19) 4_575 2_645
O11 Zn3 O10 91.0(2) . 2_645
O8 Zn3 O4 88.56(15) . 2_545
O3 Zn3 O4 86.74(15) 4_575 2_545
O11 Zn3 O4 85.40(18) . 2_545
O10 Zn3 O4 176.29(18) 2_645 2_545
O1 P1 O3 114.1(2) . .
O1 P1 O2 111.0(2) . .
O3 P1 O2 108.0(2) . .
O1 P1 C1 106.6(2) . .
O3 P1 C1 108.0(2) . .
O2 P1 C1 108.9(2) . .
O8 P2 O7 114.2(2) . .
O8 P2 O6 110.3(2) . 1_545
O7 P2 O6 109.8(2) . 1_545
O8 P2 C8 107.0(2) . .
O7 P2 C8 108.8(2) . .
O6 P2 C8 106.4(2) 1_545 .
C6 C1 C2 118.9(5) . .
C6 C1 P1 119.3(4) . .
C2 C1 P1 121.8(4) . .
C3 C2 C1 119.8(5) . .
C3 C2 H2A 120.1 . .
C1 C2 H2A 120.1 . .
C4 C3 C2 120.8(5) . .
C4 C3 H3A 119.6 . .
C2 C3 H3A 119.6 . .
C3 C4 C5 119.5(5) . .
C3 C4 C7 120.7(5) . .
C5 C4 C7 119.7(5) . .
C6 C5 C4 120.4(6) . .
C6 C5 H5A 119.8 . .
C4 C5 H5A 119.8 . .
C5 C6 C1 120.7(5) . .
C5 C6 H6A 119.6 . .
C1 C6 H6A 119.6 . .
O4 C7 O5 124.4(5) . .
O4 C7 C4 120.5(5) . .
O5 C7 C4 115.1(5) . .
C13 C8 C9 118.9(5) . .
C13 C8 P2 121.1(4) . .
C9 C8 P2 120.0(4) . .
C10 C9 C8 120.4(5) . .
C10 C9 H9A 119.8 . .
C8 C9 H9A 119.8 . .
C11 C10 C9 120.1(5) . .
C11 C10 H10A 119.9 . .
C9 C10 H10A 119.9 . .
C10 C11 C12 120.0(5) . .
C10 C11 C14 120.0(5) . .
C12 C11 C14 119.8(5) . .
C11 C12 C13 119.4(5) . .
C11 C12 H12A 120.3 . .
C13 C12 H12A 120.3 . .
C8 C13 C12 121.1(5) . .
C8 C13 H13A 119.5 . .
C12 C13 H13A 119.5 . .
O10 C14 O9 122.1(5) . .
O10 C14 C11 120.9(5) . .
O9 C14 C11 116.9(5) . .
P1 O1 Zn2 132.3(2) . .
P1 O2 Zn2 117.4(2) . 1_545
P1 O2 Zn1 123.5(2) . .
Zn2 O2 Zn1 117.50(17) 1_545 .
P1 O3 Zn3 124.6(2) . 4_576
C7 O4 Zn3 123.7(4) . 2
C7 O5 Zn1 124.8(4) . 2_545
P2 O6 Zn1 119.2(2) 1_565 .
P2 O6 Zn2 123.7(2) 1_565 .
Zn1 O6 Zn2 117.00(17) . .
P2 O7 Zn1 138.4(2) . .
P2 O8 Zn3 144.4(2) . .
C14 O9 Zn2 112.6(4) . 3_676
C14 O10 Zn3 165.8(5) . 2_655
Zn3 O11 H11A 125(5) . .
Zn3 O11 H11B 126(5) . .
H11A O11 H11B 98(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O7 1.903(4) .
Zn1 O5 1.932(4) 2
Zn1 O6 1.973(4) .
Zn1 O2 2.000(3) .
Zn2 O9 1.914(4) 3_676
Zn2 O1 1.924(4) .
Zn2 O2 1.993(4) 1_565
Zn2 O6 2.023(4) .
Zn3 O8 1.914(4) .
Zn3 O3 1.969(4) 4_575
Zn3 O11 2.019(5) .
Zn3 O10 2.051(5) 2_645
Zn3 O4 2.232(4) 2_545
P1 O1 1.511(4) .
P1 O3 1.524(4) .
P1 O2 1.557(4) .
P1 C1 1.791(5) .
P2 O8 1.501(4) .
P2 O7 1.506(4) .
P2 O6 1.558(4) 1_545
P2 C8 1.801(5) .
C1 C6 1.393(7) .
C1 C2 1.394(8) .
C2 C3 1.391(8) .
C2 H2A 0.9300 .
C3 C4 1.373(8) .
C3 H3A 0.9300 .
C4 C5 1.387(8) .
C4 C7 1.501(7) .
C5 C6 1.374(8) .
C5 H5A 0.9300 .
C6 H6A 0.9300 .
C7 O4 1.226(7) .
C7 O5 1.290(6) .
C8 C13 1.383(7) .
C8 C9 1.389(8) .
C9 C10 1.386(8) .
C9 H9A 0.9300 .
C10 C11 1.383(8) .
C10 H10A 0.9300 .
C11 C12 1.386(8) .
C11 C14 1.495(7) .
C12 C13 1.389(8) .
C12 H12A 0.9300 .
C13 H13A 0.9300 .
C14 O10 1.228(7) .
C14 O9 1.268(7) .
O2 Zn2 1.993(4) 1_545
O3 Zn3 1.969(4) 4_576
O4 Zn3 2.232(4) 2
O5 Zn1 1.932(4) 2_545
O6 P2 1.558(4) 1_565
O9 Zn2 1.914(4) 3_676
O10 Zn3 2.051(5) 2_655
O11 H11A 0.92(8) .
O11 H11B 0.76(6) .
