#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:19:26 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179572 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/37/4503744.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_4503744
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            'C21 H33 N3 O12 P2 Zn2'
_chemical_formula_weight         712.18
_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                70.79(4)
_cell_angle_beta                 68.85(4)
_cell_angle_gamma                70.61(4)
_cell_formula_units_Z            2
_cell_length_a                   10.075(9)
_cell_length_b                   13.051(7)
_cell_length_c                   13.240(9)
_cell_measurement_reflns_used    825
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.263
_cell_measurement_theta_min      2.394
_cell_volume                     1487.6(19)
_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 0.976
_diffrn_measured_fraction_theta_max 0.976
_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  0.0494
_diffrn_reflns_av_sigmaI/netI    0.0556
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6204
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    1.781
_exptl_absorpt_correction_T_max  0.9162
_exptl_absorpt_correction_T_min  0.8420
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             732
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.870
_refine_diff_density_min         -1.861
_refine_diff_density_rms         0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         5113
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.0839
_refine_ls_R_factor_gt           0.0691
_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)+(0.1503P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1890
_refine_ls_wR_factor_ref         0.1995
_reflns_number_gt                3903
_reflns_number_total             5113
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg800374s_si_001.cif
_cod_data_source_block           f61218c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_cell_volume        1487.7(19)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4503744
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 0.43318(7) 0.83363(5) 0.55285(5) 0.0237(2) Uani 1 1 d .
Zn2 Zn 0.16256(7) 1.05451(5) 0.33483(5) 0.0251(2) Uani 1 1 d .
P1 P 0.12993(15) 0.83589(12) 0.52661(12) 0.0229(3) Uani 1 1 d .
P2 P 0.49208(15) 1.03100(12) 0.33598(12) 0.0223(3) Uani 1 1 d .
O1 O 0.2288(4) 0.8673(4) 0.5679(3) 0.0305(9) Uani 1 1 d .
O2 O -0.0119(4) 0.8220(3) 0.6160(4) 0.0345(10) Uani 1 1 d .
O3 O 0.1010(5) 0.9167(3) 0.4206(4) 0.0332(10) Uani 1 1 d .
O4 O 0.4467(5) 0.3053(4) 0.4855(4) 0.0445(12) Uani 1 1 d .
O5 O 0.5096(7) 0.3877(4) 0.3073(5) 0.0611(16) Uani 1 1 d .
O6 O 0.3280(4) 1.0712(4) 0.3621(3) 0.0332(10) Uani 1 1 d .
O7 O 0.5586(5) 1.1256(3) 0.3207(3) 0.0290(9) Uani 1 1 d .
O9 O 0.7970(5) 0.9624(4) -0.1865(4) 0.0410(11) Uani 1 1 d .
O10 O 0.7303(6) 0.8020(4) -0.1076(4) 0.0468(12) Uani 1 1 d .
C1 C 0.2177(6) 0.7035(5) 0.4916(5) 0.0255(12) Uani 1 1 d .
C2 C 0.2193(7) 0.6058(5) 0.5732(5) 0.0342(14) Uani 1 1 d .
H2A H 0.1714 0.6077 0.6474 0.041 Uiso 1 1 calc R
C3 C 0.2933(7) 0.5032(5) 0.5442(6) 0.0399(16) Uani 1 1 d .
H3A H 0.2937 0.4370 0.5995 0.048 Uiso 1 1 calc R
C4 C 0.3638(7) 0.4997(5) 0.4371(5) 0.0323(14) Uani 1 1 d .
C5 C 0.3624(8) 0.5971(6) 0.3546(6) 0.0409(16) Uani 1 1 d .
H5A H 0.4107 0.5946 0.2806 0.049 Uiso 1 1 calc R
C6 C 0.2892(7) 0.6984(5) 0.3820(5) 0.0356(15) Uani 1 1 d .
H6A H 0.2878 0.7640 0.3260 0.043 Uiso 1 1 calc R
C7 C 0.4474(7) 0.3904(5) 0.4067(6) 0.0367(15) Uani 1 1 d .
C8 C 0.5670(6) 0.9906(5) 0.2046(5) 0.0250(12) Uani 1 1 d .
C9 C 0.6224(7) 1.0616(5) 0.1075(5) 0.0368(15) Uani 1 1 d .
H9A H 0.6197 1.1333 0.1081 0.044 Uiso 1 1 calc R
C10 C 0.6810(8) 1.0290(6) 0.0106(5) 0.0372(15) Uani 1 1 d .
H10A H 0.7204 1.0782 -0.0540 0.045 Uiso 1 1 calc R
C11 C 0.6840(7) 0.9248(5) 0.0047(5) 0.0313(13) Uani 1 1 d .
C12 C 0.6290(8) 0.8523(6) 0.1021(5) 0.0390(16) Uani 1 1 d .
H12A H 0.6310 0.7810 0.1007 0.047 Uiso 1 1 calc R
C13 C 0.5712(7) 0.8843(5) 0.2014(5) 0.0374(15) Uani 1 1 d .
H13A H 0.5348 0.8345 0.2667 0.045 Uiso 1 1 calc R
C14 C 0.7411(7) 0.8918(6) -0.1028(6) 0.0368(15) Uani 1 1 d .
N1 N 0.3438(8) 0.3178(6) 0.2024(5) 0.0562(17) Uani 1 1 d .
H1A H 0.3288 0.2631 0.1836 0.067 Uiso 1 1 calc R
H1B H 0.4004 0.2852 0.2491 0.067 Uiso 1 1 calc R
N2 N 0.1522(7) 0.1144(6) 0.6111(6) 0.0527(16) Uani 1 1 d .
H2B H 0.1090 0.0975 0.5718 0.063 Uiso 1 1 calc R
H2C H 0.2494 0.0864 0.5865 0.063 Uiso 1 1 calc R
C15 C 0.2050(12) 0.3793(9) 0.2596(9) 0.077(3) Uani 1 1 d .
H15A H 0.1591 0.3294 0.3246 0.116 Uiso 1 1 calc R
H15B H 0.1430 0.4128 0.2109 0.116 Uiso 1 1 calc R
H15C H 0.2202 0.4367 0.2817 0.116 Uiso 1 1 calc R
C16 C 0.4224(14) 0.3876(10) 0.1013(8) 0.087(3) Uani 1 1 d .
H16A H 0.5138 0.3420 0.0669 0.130 Uiso 1 1 calc R
H16B H 0.4411 0.4450 0.1209 0.130 Uiso 1 1 calc R
H16C H 0.3638 0.4212 0.0502 0.130 Uiso 1 1 calc R
C17 C 0.1020(9) 0.0591(9) 0.7267(7) 0.063(2) Uani 1 1 d .
H17A H 0.1254 -0.0200 0.7340 0.095 Uiso 1 1 calc R
H17B H -0.0022 0.0863 0.7536 0.095 Uiso 1 1 calc R
H17C H 0.1495 0.0743 0.7695 0.095 Uiso 1 1 calc R
C18 C 0.1244(11) 0.2344(9) 0.5873(11) 0.086(3) Uani 1 1 d .
H18A H 0.1615 0.2634 0.5086 0.129 Uiso 1 1 calc R
H18B H 0.1724 0.2539 0.6267 0.129 Uiso 1 1 calc R
H18C H 0.0207 0.2659 0.6108 0.129 Uiso 1 1 calc R
O12 O 0.3214(10) 0.4740(9) 0.8686(7) 0.127(3) Uani 1 1 d .
N3 N 0.0620(12) 0.6982(9) 0.9904(10) 0.107(3) Uani 1 1 d D
O11 O -0.0684(13) 0.5835(11) 1.1280(10) 0.157(5) Uani 1 1 d .
C21 C -0.0217(16) 0.6302(11) 1.0294(14) 0.116(5) Uani 1 1 d .
H21A H -0.0501 0.6144 0.9778 0.139 Uiso 1 1 calc R
C19 C 0.1141(15) 0.7464(12) 0.8733(11) 0.126(6) Uani 1 1 d D
H19A H 0.0777 0.7188 0.8321 0.190 Uiso 1 1 calc R
H19B H 0.2194 0.7261 0.8502 0.190 Uiso 1 1 calc R
H19C H 0.0801 0.8263 0.8592 0.190 Uiso 1 1 calc R
C20 C 0.102(2) 0.727(2) 1.0671(17) 0.226(13) Uani 1 1 d D
H20A H 0.0587 0.6881 1.1414 0.338 Uiso 1 1 calc R
H20B H 0.0674 0.8060 1.0607 0.338 Uiso 1 1 calc R
H20C H 0.2067 0.7058 1.0517 0.338 Uiso 1 1 calc R
O8 O 0.5416(4) 0.9287(3) 0.4202(3) 0.0291(9) 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
O1 Zn1 O4 117.6(2) . 2_666
O1 Zn1 O7 104.26(18) . 2_676
O4 Zn1 O7 120.7(2) 2_666 2_676
O1 Zn1 O8 114.01(18) . .
O4 Zn1 O8 94.84(19) 2_666 .
O7 Zn1 O8 104.73(17) 2_676 .
O2 Zn2 O6 101.43(19) 2_576 .
O2 Zn2 O9 119.8(2) 2_576 2_675
O6 Zn2 O9 113.34(19) . 2_675
O2 Zn2 O3 108.63(19) 2_576 .
O6 Zn2 O3 115.08(19) . .
O9 Zn2 O3 99.2(2) 2_675 .
O1 P1 O3 112.6(2) . .
O1 P1 O2 111.5(3) . .
O3 P1 O2 111.2(3) . .
O1 P1 C1 109.4(3) . .
O3 P1 C1 105.3(3) . .
O2 P1 C1 106.4(3) . .
O8 P2 O6 113.0(2) . .
O8 P2 O7 112.1(2) . .
O6 P2 O7 110.0(3) . .
O8 P2 C8 105.4(3) . .
O6 P2 C8 110.1(3) . .
O7 P2 C8 105.8(2) . .
P1 O1 Zn1 137.7(3) . .
P1 O2 Zn2 123.0(3) . 2_576
P1 O3 Zn2 131.1(3) . .
C7 O4 Zn1 116.0(4) . 2_666
P2 O6 Zn2 141.7(3) . .
P2 O7 Zn1 122.0(2) . 2_676
C14 O9 Zn2 119.6(4) . 2_675
C2 C1 C6 119.0(5) . .
C2 C1 P1 120.7(5) . .
C6 C1 P1 120.3(5) . .
C1 C2 C3 119.8(6) . .
C1 C2 H2A 120.1 . .
C3 C2 H2A 120.1 . .
C4 C3 C2 120.6(6) . .
C4 C3 H3A 119.7 . .
C2 C3 H3A 119.7 . .
C3 C4 C5 120.2(6) . .
C3 C4 C7 120.5(6) . .
C5 C4 C7 119.3(6) . .
C4 C5 C6 119.8(6) . .
C4 C5 H5A 120.1 . .
C6 C5 H5A 120.1 . .
C5 C6 C1 120.7(6) . .
C5 C6 H6A 119.6 . .
C1 C6 H6A 119.6 . .
O5 C7 O4 123.7(6) . .
O5 C7 C4 120.1(6) . .
O4 C7 C4 116.2(6) . .
C9 C8 C13 118.6(6) . .
C9 C8 P2 121.6(5) . .
C13 C8 P2 119.8(5) . .
C10 C9 C8 120.8(6) . .
C10 C9 H9A 119.6 . .
C8 C9 H9A 119.6 . .
C9 C10 C11 121.8(6) . .
C9 C10 H10A 119.1 . .
C11 C10 H10A 119.1 . .
C12 C11 C10 117.9(6) . .
C12 C11 C14 120.6(6) . .
C10 C11 C14 121.5(6) . .
C13 C12 C11 120.6(6) . .
C13 C12 H12A 119.7 . .
C11 C12 H12A 119.7 . .
C12 C13 C8 120.3(6) . .
C12 C13 H13A 119.8 . .
C8 C13 H13A 119.8 . .
O10 C14 O9 124.2(6) . .
O10 C14 C11 120.4(6) . .
O9 C14 C11 115.4(6) . .
C15 N1 C16 113.4(8) . .
C15 N1 H1A 108.9 . .
C16 N1 H1A 108.9 . .
C15 N1 H1B 108.9 . .
C16 N1 H1B 108.9 . .
H1A N1 H1B 107.7 . .
C17 N2 C18 115.6(8) . .
C17 N2 H2B 108.4 . .
C18 N2 H2B 108.4 . .
C17 N2 H2C 108.4 . .
C18 N2 H2C 108.4 . .
H2B N2 H2C 107.4 . .
N1 C15 H15A 109.5 . .
N1 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
N1 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
N1 C16 H16A 109.5 . .
N1 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
N1 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
N2 C17 H17A 109.5 . .
N2 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
N2 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
N2 C18 H18A 109.5 . .
N2 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
N2 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C21 N3 C20 117.6(15) . .
C21 N3 C19 123.0(14) . .
C20 N3 C19 119.4(14) . .
O11 C21 N3 127.0(17) . .
O11 C21 H21A 116.5 . .
N3 C21 H21A 116.5 . .
N3 C19 H19A 109.5 . .
N3 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
N3 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
N3 C20 H20A 109.5 . .
N3 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
N3 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
P2 O8 Zn1 132.4(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.907(4) .
Zn1 O4 1.927(5) 2_666
Zn1 O7 1.952(4) 2_676
Zn1 O8 1.975(4) .
Zn2 O2 1.918(4) 2_576
Zn2 O6 1.920(4) .
Zn2 O9 1.929(4) 2_675
Zn2 O3 1.948(4) .
P1 O1 1.506(4) .
P1 O3 1.511(4) .
P1 O2 1.512(4) .
P1 C1 1.788(6) .
P2 O8 1.501(4) .
P2 O6 1.503(4) .
P2 O7 1.517(4) .
P2 C8 1.807(6) .
O2 Zn2 1.918(4) 2_576
O4 C7 1.249(8) .
O4 Zn1 1.927(5) 2_666
O5 C7 1.244(8) .
O7 Zn1 1.952(4) 2_676
O9 C14 1.271(8) .
O9 Zn2 1.929(4) 2_675
O10 C14 1.237(8) .
C1 C2 1.374(9) .
C1 C6 1.381(9) .
C2 C3 1.402(8) .
C2 H2A 0.9300 .
C3 C4 1.346(10) .
C3 H3A 0.9300 .
C4 C5 1.377(9) .
C4 C7 1.497(8) .
C5 C6 1.378(9) .
C5 H5A 0.9300 .
C6 H6A 0.9300 .
C8 C9 1.366(9) .
C8 C13 1.387(9) .
C9 C10 1.350(9) .
C9 H9A 0.9300 .
C10 C11 1.378(9) .
C10 H10A 0.9300 .
C11 C12 1.376(9) .
C11 C14 1.479(9) .
C12 C13 1.375(9) .
C12 H12A 0.9300 .
C13 H13A 0.9300 .
N1 C15 1.437(12) .
N1 C16 1.470(11) .
N1 H1A 0.9000 .
N1 H1B 0.9000 .
N2 C17 1.441(11) .
N2 C18 1.442(12) .
N2 H2B 0.9000 .
N2 H2C 0.9000 .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
N3 C21 1.283(16) .
N3 C20 1.406(14) .
N3 C19 1.437(13) .
O11 C21 1.232(16) .
C21 H21A 0.9300 .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2C O8 0.90 2.02 2.843(8) 151.5 2_666
N2 H2B O3 0.90 2.15 2.902(8) 140.7 2_566
N1 H1B O5 0.90 2.42 3.012(9) 123.5 .
N1 H1B O7 0.90 2.32 3.112(8) 147.4 1_545
N1 H1A O10 0.90 1.85 2.704(8) 158.2 2_665
