#------------------------------------------------------------------------------
#$Date: 2016-03-22 10:39:23 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178879 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/08/4110802.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_4110802
loop_
_publ_author_name
'Xiang Lin'
'Alexander J. Blake'
'Claire Wilson'
'Xue Zhong Sun'
'Neil R. Champness'
'Michael W. George'
'Peter Hubberstey'
'Robert Mokaya'
'Martin Schröder'
_publ_section_title
;
 A Porous Framework Polymer Based on a Zinc(II)
 4,4'-Bipyridine-2,6,2',6'-tetracarboxylate: Synthesis, Structure, and
 "Zeolite-Like" Behaviors
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10745
_journal_page_last               10753
_journal_paper_doi               10.1021/ja060946u
_journal_volume                  128
_journal_year                    2006
_chemical_formula_moiety         'C14 H4 N2 O8 Zn2, 4(H2 O)'
_chemical_formula_sum            'C14 H12 N2 O12 Zn2'
_chemical_formula_weight         531.04
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           94
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4n 2n'
_symmetry_space_group_name_H-M   'P 42 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     'imported model from previous determination'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.0249(7)
_cell_length_b                   7.0249(7)
_cell_length_c                   19.936(2)
_cell_measurement_reflns_used    1417
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.2
_cell_measurement_theta_min      3.08
_cell_volume                     983.83(17)
_computing_cell_refinement       'Bruker SAINT version 6.36a (Bruker, 2000)'
_computing_data_collection       'Bruker SMART version 5.625 (Bruker, 2001)'
_computing_data_reduction        'Bruker SAINT; Bruker SHELXTL (Bruker, 2001)'
_computing_publication_material
'enCIFer(Allen et al.,2004);PLATON(Spek,2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1998)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.027
_diffrn_reflns_av_sigmaI/netI    0.018
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            4888
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         3.07
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.504
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.819
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_diffrn    1.793
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             532
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.85
_refine_diff_density_min         -0.40
_refine_diff_density_rms         0.11
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.56(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.09
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     71
_refine_ls_number_reflns         728
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.09
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0452
_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)+(0.0689P)²+2.4065P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.124
_refine_ls_wR_factor_ref         0.127
_reflns_number_gt                679
_reflns_number_total             746
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ja060946usi20060215_033141_1.cif
_cod_data_source_block           ZNL1L2_150K_CompoundI
_cod_original_cell_volume        983.8(3)
_cod_database_code               4110802
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y+1/2, x+1/2, z+1/2'
'-x, -y, z'
'y+1/2, -x+1/2, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'y, x, -z'
'-x+1/2, y+1/2, -z+1/2'
'-y, -x, -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 0.0000 1.0000 0.27597(3) 0.0185(3) Uani 1 2 d S
C1 C 0.0000 1.0000 0.0374(3) 0.0276(17) Uani 1 2 d S
C2 C 0.1013(8) 0.8622(9) 0.0731(2) 0.0269(14) Uani 1 1 d .
H2A H 0.1670 0.7665 0.0507 0.032 Uiso 1 1 calc R
C3 C 0.1022(7) 0.8705(8) 0.1426(2) 0.0209(11) Uani 1 1 d .
C4 C 0.2190(7) 0.7447(7) 0.1881(2) 0.0190(10) Uani 1 1 d .
N1 N 0.0000 1.0000 0.1752(3) 0.0186(11) Uani 1 2 d S
O1 O 0.3361(6) 0.6346(6) 0.16035(15) 0.0303(10) Uani 1 1 d .
O2 O 0.1942(5) 0.7641(6) 0.24955(15) 0.0213(8) Uani 1 1 d .
O1W O 0.4472(9) 0.2002(11) 0.0365(3) 0.0766(19) Uani 1 1 d .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Zn1 0.0246(5) 0.0237(5) 0.0070(4) 0.000 0.000 -0.0100(3)
C1 0.026(4) 0.047(5) 0.010(3) 0.000 0.000 0.027(3)
C2 0.037(3) 0.033(3) 0.0109(19) -0.002(2) 0.000(2) 0.020(3)
C3 0.021(3) 0.032(3) 0.0098(17) 0.000(2) -0.0025(19) 0.008(2)
C4 0.021(2) 0.024(2) 0.0119(17) 0.0013(18) -0.0035(18) 0.002(2)
N1 0.020(3) 0.023(3) 0.012(2) 0.000 0.000 0.003(2)
O1 0.038(2) 0.039(2) 0.0138(14) -0.0004(16) -0.0046(16) 0.0217(19)
O2 0.026(2) 0.0282(19) 0.0093(13) 0.0063(13) -0.0025(14) 0.0038(17)
O1W 0.061(4) 0.080(5) 0.089(4) 0.005(4) -0.007(3) 0.003(4)
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'
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 O1 99.13(19) 7 5_465
O1 Zn1 N1 130.44(9) 7 .
O1 Zn1 O2 98.85(17) 7 .
O1 Zn1 O2 98.93(17) 5_465 .
N1 Zn1 O2 76.21(8) . .
O2 Zn1 O2 152.43(15) 3_575 .
C2 C1 C2 118.7(6) 3_575 .
C2 C1 C1 120.7(3) . 6_465
C3 C2 C1 118.9(4) . .
C3 C2 H2A 120.6 . .
C1 C2 H2A 120.6 . .
N1 C3 C2 121.1(4) . .
N1 C3 C4 113.6(4) . .
C2 C3 C4 125.3(4) . .
O2 C4 O1 126.3(4) . .
O2 C4 C3 116.8(4) . .
O1 C4 C3 116.9(4) . .
C3 N1 C3 121.3(5) . 3_575
C3 N1 Zn1 119.4(3) . .
C4 O1 Zn1 113.4(3) . 5_565
C4 O2 Zn1 113.8(3) . .
O1W O1W O1W 138.0(2) 6 3_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.957(3) 7
Zn1 O2 2.210(4) .
Zn1 N1 2.008(6) .
C1 C2 1.397(5) .
C1 C1 1.490(12) 6_465
C2 C3 1.386(6) .
C2 H2A 0.9300 .
C3 N1 1.330(5) .
C3 C4 1.509(6) .
C4 O2 1.246(5) .
C4 O1 1.257(6) .
O1W O1W 2.852(12) 6
O1W O1W 2.909(14) 3_655
