#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:01:37 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179227 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/47/4314703.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_4314703
loop_
_publ_author_name
'Lin-Hua Xie'
'Jian-Bin Lin'
'Xiao-Min Liu'
'Yu Wang'
'Wei-Xiong Zhang'
'Jie-Peng Zhang'
'Xiao-Ming Chen'
_publ_section_title
;
 Porous Coordination Polymer with Flexibility Imparted by Coordinatively
 Changeable Lithium Ions on the Pore Surface
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1158
_journal_page_last               1165
_journal_paper_doi               10.1021/ic902077j
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C9 H3 Li N0 O6 Zn'
_chemical_formula_weight         279.42
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           92
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 21 2'
_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                   16.3514(6)
_cell_length_b                   16.3514(6)
_cell_length_c                   11.2764(8)
_cell_measurement_temperature    103(2)
_cell_volume                     3015.0(3)
_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      103(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker Apex 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  0.0507
_diffrn_reflns_av_sigmaI/netI    0.0478
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12084
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    1.635
_exptl_absorpt_correction_T_max  0.7799
_exptl_absorpt_correction_T_min  0.7464
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.383
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.080
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.002(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         3038
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0337
_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)+(0.0369P)²+1.3349P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0781
_refine_ls_wR_factor_ref         0.0805
_reflns_number_gt                2845
_reflns_number_total             3038
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic902077j_si_002_5.cif
_cod_data_source_block           N2-loaded-1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4314703
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+1/4'
'y+1/2, -x+1/2, z+3/4'
'-x+1/2, y+1/2, -z+1/4'
'x+1/2, -y+1/2, -z+3/4'
'y, x, -z'
'-y, -x, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Li1 Li 0.1748(3) 0.5961(3) 0.8727(5) 0.0159(11) Uani 1 1 d . . .
Zn1 Zn 0.08284(2) 0.67405(2) 0.08988(3) 0.01150(10) Uani 1 1 d . . .
O1 O 0.00159(12) 0.68139(12) 0.22722(19) 0.0121(4) Uani 1 1 d . . .
O2 O -0.05994(13) 0.60953(13) 0.3698(2) 0.0168(5) Uani 1 1 d . . .
O3 O 0.24973(12) 0.82886(13) 0.4057(2) 0.0167(4) Uani 1 1 d . . .
O4 O 0.31550(14) 0.77076(14) 0.5572(2) 0.0195(5) Uani 1 1 d . . .
O5 O 0.19365(13) 0.51548(13) 0.7404(2) 0.0134(5) Uani 1 1 d . . .
O6 O 0.12315(14) 0.43852(13) 0.6152(2) 0.0185(5) Uani 1 1 d . . .
C1 C 0.00122(18) 0.64451(17) 0.3257(3) 0.0113(6) Uani 1 1 d . . .
C2 C 0.26049(19) 0.77207(19) 0.4820(3) 0.0142(7) Uani 1 1 d . . .
C3 C 0.15628(18) 0.50414(19) 0.6416(3) 0.0132(6) Uani 1 1 d . . .
C4 C 0.07701(19) 0.64153(18) 0.4003(3) 0.0132(6) Uani 1 1 d . . .
C5 C 0.13470(18) 0.70386(18) 0.3980(3) 0.0135(6) Uani 1 1 d . . .
H5 H 0.1301 0.7460 0.3430 0.008(8) Uiso 1 1 calc R . .
C6 C 0.19952(19) 0.7031(2) 0.4782(3) 0.0147(7) Uani 1 1 d . . .
C7 C 0.2071(2) 0.63891(19) 0.5592(3) 0.0150(7) Uani 1 1 d . . .
H7 H 0.2495 0.6390 0.6143 0.013(9) Uiso 1 1 calc R . .
C8 C 0.15079(18) 0.57457(19) 0.5572(3) 0.0129(6) Uani 1 1 d . . .
C9 C 0.08554(19) 0.57686(18) 0.4789(3) 0.0128(6) Uani 1 1 d . . .
H9 H 0.0473 0.5348 0.4790 0.014(9) Uiso 1 1 calc 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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 '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
_geom_angle_publ_flag
O4 Li1 O6 107.5(3) 8_666 3 ?
O4 Li1 O1 110.2(3) 8_666 4_455 ?
O6 Li1 O1 105.4(3) 3 4_455 ?
O4 Li1 O5 138.2(3) 8_666 . ?
O6 Li1 O5 105.5(2) 3 . ?
O1 Li1 O5 84.6(2) 4_455 . ?
O4 Li1 Zn1 145.2(3) 8_666 4_455 ?
O6 Li1 Zn1 102.7(2) 3 4_455 ?
O1 Li1 Zn1 43.74(12) 4_455 4_455 ?
O5 Li1 Zn1 42.15(11) . 4_455 ?
O4 Li1 Zn1 65.53(17) 8_666 1_556 ?
O6 Li1 Zn1 58.38(15) 3 1_556 ?
O1 Li1 Zn1 83.69(19) 4_455 1_556 ?
O5 Li1 Zn1 156.3(2) . 1_556 ?
Zn1 Li1 Zn1 119.88(18) 4_455 1_556 ?
O3 Zn1 O2 116.89(10) 8_665 4_454 ?
O3 Zn1 O5 121.45(9) 8_665 3_554 ?
O2 Zn1 O5 115.72(9) 4_454 3_554 ?
O3 Zn1 O1 115.71(9) 8_665 . ?
O2 Zn1 O1 94.07(9) 4_454 . ?
O5 Zn1 O1 83.82(9) 3_554 . ?
O3 Zn1 Li1 138.13(12) 8_665 3_554 ?
O2 Zn1 Li1 101.82(12) 4_454 3_554 ?
O5 Zn1 Li1 42.89(13) 3_554 3_554 ?
O1 Zn1 Li1 42.24(12) . 3_554 ?
O3 Zn1 Li1 85.59(11) 8_665 1_554 ?
O2 Zn1 Li1 68.82(12) 4_454 1_554 ?
O5 Zn1 Li1 90.73(11) 3_554 1_554 ?
O1 Zn1 Li1 157.65(11) . 1_554 ?
Li1 Zn1 Li1 125.05(18) 3_554 1_554 ?
C1 O1 Li1 119.4(2) . 3_554 ?
C1 O1 Zn1 129.9(2) . . ?
Li1 O1 Zn1 94.01(17) 3_554 . ?
C1 O2 Zn1 142.9(2) . 3 ?
C2 O3 Zn1 116.3(2) . 8_665 ?
C2 O4 Li1 147.4(3) . 8_666 ?
C3 O5 Zn1 107.24(19) . 4_455 ?
C3 O5 Li1 131.6(3) . . ?
Zn1 O5 Li1 94.96(18) 4_455 . ?
C3 O6 Li1 158.9(3) . 4_454 ?
O2 C1 O1 124.7(3) . . ?
O2 C1 C4 115.0(3) . . ?
O1 C1 C4 120.3(3) . . ?
O4 C2 O3 125.1(3) . . ?
O4 C2 C6 119.2(3) . . ?
O3 C2 C6 115.7(3) . . ?
O6 C3 O5 122.8(3) . . ?
O6 C3 C8 119.2(3) . . ?
O5 C3 C8 118.0(3) . . ?
C9 C4 C5 120.2(3) . . ?
C9 C4 C1 117.8(3) . . ?
C5 C4 C1 121.8(3) . . ?
C4 C5 C6 119.9(3) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C5 C6 C7 119.9(3) . . ?
C5 C6 C2 121.0(3) . . ?
C7 C6 C2 119.0(3) . . ?
C6 C7 C8 119.7(3) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 H7 120.1 . . ?
C9 C8 C7 119.8(3) . . ?
C9 C8 C3 118.2(3) . . ?
C7 C8 C3 121.9(3) . . ?
C8 C9 C4 120.4(3) . . ?
C8 C9 H9 119.8 . . ?
C4 C9 H9 119.8 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Li1 O4 1.872(5) 8_666 ?
Li1 O6 1.907(6) 3 ?
Li1 O1 1.987(6) 4_455 ?
Li1 O5 2.015(6) . ?
Li1 Zn1 2.949(5) 4_455 ?
Li1 Zn1 3.144(5) 1_556 ?
Zn1 O3 1.908(2) 8_665 ?
Zn1 O2 1.946(2) 4_454 ?
Zn1 O5 1.987(2) 3_554 ?
Zn1 O1 2.044(2) . ?
Zn1 Li1 2.949(5) 3_554 ?
Zn1 Li1 3.144(5) 1_554 ?
O1 C1 1.264(4) . ?
O1 Li1 1.987(6) 3_554 ?
O2 C1 1.255(4) . ?
O2 Zn1 1.946(2) 3 ?
O3 C2 1.278(4) . ?
O3 Zn1 1.908(2) 8_665 ?
O4 C2 1.237(4) . ?
O4 Li1 1.872(5) 8_666 ?
O5 C3 1.284(4) . ?
O5 Zn1 1.987(2) 4_455 ?
O6 C3 1.238(4) . ?
O6 Li1 1.907(6) 4_454 ?
C1 C4 1.498(4) . ?
C2 C6 1.505(4) . ?
C3 C8 1.496(4) . ?
C4 C9 1.387(4) . ?
C4 C5 1.389(4) . ?
C5 C6 1.394(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.398(4) . ?
C7 C8 1.399(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.386(4) . ?
C9 H9 0.9300 . ?
