#------------------------------------------------------------------------------
#$Date: 2016-03-21 17:27:38 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178783 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/37/4103707.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_4103707
loop_
_publ_author_name
'Ruqiang Zou'
'Ruiqin Zhong'
'Songbai Han'
'Hongwu Xu'
'Anthony K. Burrell'
'Neil Henson'
'Jonathan L. Cape'
'Donald D. Hickmott'
'Tatiana V. Timofeeva'
'Toti E. Larson'
'Yusheng Zhao'
_publ_section_title
;
 A Porous Metal-Organic Replica of α-PbO2 for Capture of Nerve Agent
 Surrogate
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              17996
_journal_page_last               17999
_journal_paper_doi               10.1021/ja101440z
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'C24 H24 Ca N2 O16 Zn2'
_chemical_formula_weight         767.27
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           20
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c 2'
_symmetry_space_group_name_H-M   'C 2 2 21'
_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            4
_cell_length_a                   13.167(15)
_cell_length_b                   17.558(19)
_cell_length_c                   13.564(16)
_cell_measurement_temperature    183(2)
_cell_volume                     3136(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.944
_diffrn_measured_fraction_theta_max 0.944
_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  0.1144
_diffrn_reflns_av_sigmaI/netI    0.0886
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13173
_diffrn_reflns_theta_full        32.67
_diffrn_reflns_theta_max         32.67
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    1.768
_exptl_absorpt_correction_T_max  0.9013
_exptl_absorpt_correction_T_min  0.7188
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.452
_refine_diff_density_min         -1.162
_refine_diff_density_rms         0.170
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.035(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     185
_refine_ls_number_reflns         5317
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0618
_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)+(0.0951P)²+6.5055P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1569
_refine_ls_wR_factor_ref         0.1608
_reflns_number_gt                4872
_reflns_number_total             5317
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja101440z_si_001.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'Constr' changed to 'constr'
according to the built-in table from CIF Core 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_database_code               4103707
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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 0.80260(3) 0.60470(2) 0.92918(3) 0.01579(12) Uani 1 1 d . . .
Ca1 Ca 1.0000 0.67476(5) 0.7500 0.00910(16) Uani 1 2 d S . .
C1 C 0.7298(3) 0.8289(2) 0.8502(3) 0.0194(7) Uani 1 1 d . A .
C2 C 0.6551(3) 0.8266(2) 0.9220(3) 0.0195(7) Uani 1 1 d . . .
H2 H 0.6524 0.7856 0.9655 0.023 Uiso 1 1 calc R . .
C3 C 0.5845(3) 0.88456(18) 0.9295(3) 0.0151(6) Uani 1 1 d . . .
C4 C 0.5890(3) 0.94678(19) 0.8658(3) 0.0139(6) Uani 1 1 d . . .
H4 H 0.5412 0.9856 0.8706 0.017 Uiso 1 1 calc R . .
C5 C 0.6653(3) 0.9504(2) 0.7951(3) 0.0147(6) Uani 1 1 d . . .
C6 C 0.7369(3) 0.8916(2) 0.7870(3) 0.0166(6) Uani 1 1 d . . .
H6 H 0.7884 0.8943 0.7402 0.020 Uiso 1 1 calc R . .
C7 C 0.7986(4) 0.7613(2) 0.8383(3) 0.0239(8) Uani 1 1 d . . .
C8 C 0.5032(3) 0.87749(19) 1.0067(3) 0.0155(6) Uani 1 1 d . . .
C9 C 0.6692(3) 1.01756(19) 0.7271(3) 0.0138(6) Uani 1 1 d . . .
C10 C 0.4624(6) 0.6530(7) 0.9635(9) 0.086(4) Uani 1 1 d . . .
H10 H 0.4878 0.7003 0.9819 0.103 Uiso 1 1 calc R . .
C11 C 0.3430(12) 0.7263(7) 0.8779(8) 0.101(4) Uani 1 1 d . . .
H11A H 0.3749 0.7678 0.9122 0.151 Uiso 1 1 calc R . .
H11B H 0.2721 0.7250 0.8941 0.151 Uiso 1 1 calc R . .
H11C H 0.3508 0.7334 0.8081 0.151 Uiso 1 1 calc R . .
C12 C 0.33738(9) 0.58258(7) 0.88950(9) 0.29(2) Uani 1 1 d . . .
H12A H 0.3441 0.5685 0.8214 0.433 Uiso 1 1 calc R . .
H12B H 0.2668 0.5878 0.9057 0.433 Uiso 1 1 calc R . .
H12C H 0.3672 0.5438 0.9302 0.433 Uiso 1 1 calc R . .
N1 N 0.38987(9) 0.65572(7) 0.90681(9) 0.132(5) Uani 1 1 d R . .
O1 O 0.87071(10) 0.76344(7) 0.78003(10) 0.0243(6) Uani 1 1 d R A .
O2 O 0.79492(9) 0.71359(7) 0.90125(11) 0.063(4) Uani 0.50 1 d PR A 1
O2' O 0.75943(9) 0.70077(7) 0.88363(11) 0.0156(11) Uani 0.50 1 d PR A 2
O3 O 0.51939(13) 0.83731(8) 1.08062(9) 0.0269(7) Uani 1 1 d R . .
O4 O 0.42076(10) 0.91264(7) 0.98912(13) 0.0199(6) Uani 1 1 d R . .
O5 O 0.61177(12) 1.07224(7) 0.73966(10) 0.0297(7) Uani 1 1 d R . .
O6 O 0.73200(11) 1.01615(7) 0.65540(9) 0.0148(5) Uani 1 1 d R . .
O7 O 0.50940(11) 0.59585(7) 1.00175(10) 0.282(12) Uani 1 1 d R . .
O1W O 0.70135(10) 0.59650(7) 1.03844(11) 0.0243(6) Uani 1 1 d R A .
H1WA H 0.6395 0.6114 1.0325 0.036 Uiso 1 1 d R . .
H1WB H 0.7118 0.5779 1.0885 0.036 Uiso 1 1 d 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'
Ca Ca 0.2262 0.3064 '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
O2' Zn1 O4 124.8 . 8_567
O2' Zn1 O2 17.0 . .
O4 Zn1 O2 107.88(5) 8_567 .
O2' Zn1 O6 116.3 . 7_646
O4 Zn1 O6 113.1 8_567 7_646
O2 Zn1 O6 130.0 . 7_646
O2' Zn1 O1W 96.10(7) . .
O4 Zn1 O1W 95.8 8_567 .
O2 Zn1 O1W 100.36(6) . .
O6 Zn1 O1W 102.65(8) 7_646 .
O2' Zn1 Ca1 72.79(6) . .
O4 Zn1 Ca1 82.30(9) 8_567 .
O2 Zn1 Ca1 65.82(5) . .
O6 Zn1 Ca1 92.37(8) 7_646 .
O1W Zn1 Ca1 164.29(5) . .
O3 Ca1 O3 169.53(7) 6_664 8_567
O3 Ca1 O5 85.39(6) 6_664 7_646
O3 Ca1 O5 86.5 8_567 7_646
O3 Ca1 O5 86.52(6) 6_664 5_545
O3 Ca1 O5 85.39(6) 8_567 5_545
O5 Ca1 O5 78.79(11) 7_646 5_545
O3 Ca1 O1 88.2 6_664 3_756
O3 Ca1 O1 98.8 8_567 3_756
O5 Ca1 O1 169.48(7) 7_646 3_756
O5 Ca1 O1 92.5 5_545 3_756
O3 Ca1 O1 98.8 6_664 .
O3 Ca1 O1 88.2 8_567 .
O5 Ca1 O1 92.5 7_646 .
O5 Ca1 O1 169.48(7) 5_545 .
O1 Ca1 O1 96.69(11) 3_756 .
O3 Ca1 Zn1 122.22(7) 6_664 .
O3 Ca1 Zn1 53.65(6) 8_567 .
O5 Ca1 Zn1 43.32(5) 7_646 .
O5 Ca1 Zn1 102.86(7) 5_545 .
O1 Ca1 Zn1 146.21(5) 3_756 .
O1 Ca1 Zn1 66.63(7) . .
O3 Ca1 Zn1 53.65(6) 6_664 3_756
O3 Ca1 Zn1 122.22(6) 8_567 3_756
O5 Ca1 Zn1 102.86(7) 7_646 3_756
O5 Ca1 Zn1 43.32(5) 5_545 3_756
O1 Ca1 Zn1 66.63(7) 3_756 3_756
O1 Ca1 Zn1 146.21(5) . 3_756
Zn1 Ca1 Zn1 141.86(5) . 3_756
C2 C1 C6 120.2(3) . .
C2 C1 C7 118.7(3) . .
C6 C1 C7 121.1(3) . .
C3 C2 C1 120.5(3) . .
C3 C2 H2 119.8 . .
C1 C2 H2 119.8 . .
C2 C3 C4 120.2(3) . .
C2 C3 C8 118.0(3) . .
C4 C3 C8 121.8(3) . .
C5 C4 C3 119.6(3) . .
C5 C4 H4 120.2 . .
C3 C4 H4 120.2 . .
C4 C5 C6 120.4(3) . .
C4 C5 C9 119.1(3) . .
C6 C5 C9 120.6(3) . .
C1 C6 C5 119.1(3) . .
C1 C6 H6 120.4 . .
C5 C6 H6 120.4 . .
O2 C7 O1 120.6(4) . .
O2 C7 O2' 25.41(10) . .
O1 C7 O2' 128.1(3) . .
O2 C7 C1 116.9(3) . .
O1 C7 C1 120.5(3) . .
O2' C7 C1 110.4(4) . .
O3 C8 O4 124.9(3) . .
O3 C8 C3 119.1(3) . .
O4 C8 C3 115.9(3) . .
O5 C9 O6 121.2(3) . .
O5 C9 C5 120.4(3) . .
O6 C9 C5 118.4(3) . .
N1 C10 O7 131.1(10) . .
N1 C10 H10 114.5 . .
O7 C10 H10 114.5 . .
N1 C11 H11A 109.5 . .
N1 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
N1 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
N1 C12 H12A 109.5 . .
N1 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
N1 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C10 N1 C11 122.5(8) . .
C10 N1 C12 115.5(5) . .
C11 N1 C12 120.3(6) . .
C7 O1 Ca1 130.5(2) . .
C7 O2 Zn1 145.3(2) . .
C7 O2' Zn1 138.5(2) . .
C8 O3 Ca1 146.13(19) . 6_665
C8 O4 Zn1 120.2(2) . 8_467
C9 O5 Ca1 175.39(19) . 5_455
C9 O6 Zn1 106.05(18) . 7_656
Zn1 O1W H1WA 122.8 . .
Zn1 O1W H1WB 124.6 . .
H1WA O1W H1WB 112.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O2' 1.884(2) .
Zn1 O4 1.934(2) 8_567
Zn1 O2 1.952(2) .
Zn1 O6 1.985(2) 7_646
Zn1 O1W 1.999(2) .
Zn1 Ca1 3.765(3) .
Ca1 O3 2.321(3) 6_664
Ca1 O3 2.321(3) 8_567
Ca1 O5 2.329(2) 7_646
Ca1 O5 2.329(2) 5_545
Ca1 O1 2.343(2) 3_756
Ca1 O1 2.343(2) .
Ca1 Zn1 3.765(3) 3_756
C1 C2 1.384(5) .
C1 C6 1.399(5) .
C1 C7 1.503(5) .
C2 C3 1.383(5) .
C2 H2 0.9300 .
C3 C4 1.394(5) .
C3 C8 1.502(5) .
C4 C5 1.392(5) .
C4 H4 0.9300 .
C5 C6 1.402(5) .
C5 C9 1.497(5) .
C6 H6 0.9300 .
C7 O2 1.196(4) .
C7 O1 1.237(5) .
C7 O2' 1.331(5) .
C8 O3 1.244(4) .
C8 O4 1.271(4) .
C9 O5 1.234(4) .
C9 O6 1.276(4) .
C10 N1 1.227(9) .
C10 O7 1.288(10) .
C10 H10 0.9300 .
C11 N1 1.440(11) .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C12 N1 1.4771 .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
O3 Ca1 2.321(3) 6_665
O4 Zn1 1.934(2) 8_467
O5 Ca1 2.329(2) 5_455
O6 Zn1 1.985(2) 7_656
O1W H1WA 0.8595 .
O1W H1WB 0.7655 .
