#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:01:37 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179227 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/47/4314702.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_4314702
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 O6 Zn'
_chemical_formula_weight         279.42
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           96
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4nw 2abw'
_symmetry_space_group_name_H-M   'P 43 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                   16.3377(3)
_cell_length_b                   16.3377(3)
_cell_length_c                   11.2811(4)
_cell_measurement_temperature    293(2)
_cell_volume                     3011.16(13)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0341
_diffrn_reflns_av_sigmaI/netI    0.0243
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            24288
_diffrn_reflns_theta_full        26.36
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    1.637
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.7146
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.447
_refine_diff_density_min         -0.186
_refine_diff_density_rms         0.056
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.005(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         3075
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0255
_refine_ls_R_factor_gt           0.0238
_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)+(0.0331P)²+0.5795P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0584
_refine_ls_wR_factor_ref         0.0594
_reflns_number_gt                2942
_reflns_number_total             3075
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic902077j_si_002_4.cif
_cod_data_source_block           1@P4(3)2(1)2
_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               4314702
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+3/4'
'y+1/2, -x+1/2, z+1/4'
'-x+1/2, y+1/2, -z+3/4'
'x+1/2, -y+1/2, -z+1/4'
'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 0.1745(2) 0.5965(2) 0.1274(3) 0.0254(7) Uani 1 1 d . . .
Zn1 Zn 0.083223(14) 0.673503(14) 0.91067(2) 0.02007(7) Uani 1 1 d . . .
O1 O 0.00232(8) 0.68135(9) 0.77303(12) 0.0211(3) Uani 1 1 d . . .
O2 O -0.05954(9) 0.61003(11) 0.63027(14) 0.0326(4) Uani 1 1 d . . .
O3 O 0.25025(10) 0.82897(10) 0.59389(15) 0.0332(4) Uani 1 1 d . . .
O4 O 0.31557(11) 0.77079(11) 0.44231(17) 0.0400(4) Uani 1 1 d . . .
O5 O 0.19361(9) 0.51561(9) 0.25970(13) 0.0255(3) Uani 1 1 d . . .
O6 O 0.12371(11) 0.43876(10) 0.38474(16) 0.0378(4) Uani 1 1 d . . .
C1 C 0.00155(13) 0.64469(12) 0.67425(18) 0.0212(4) Uani 1 1 d . . .
C2 C 0.26087(14) 0.77194(14) 0.5176(2) 0.0274(5) Uani 1 1 d . . .
C3 C 0.15644(13) 0.50416(13) 0.35864(19) 0.0237(4) Uani 1 1 d . . .
C4 C 0.07718(13) 0.64157(13) 0.59956(19) 0.0232(4) Uani 1 1 d . . .
C5 C 0.13484(13) 0.70407(13) 0.60154(19) 0.0252(5) Uani 1 1 d . . .
H5 H 0.1301 0.7464 0.6562 0.030 Uiso 1 1 calc R . .
C6 C 0.19989(14) 0.70309(14) 0.5214(2) 0.0266(5) Uani 1 1 d . . .
C7 C 0.20723(14) 0.63902(14) 0.44099(19) 0.0270(5) Uani 1 1 d . . .
H7 H 0.2497 0.6391 0.3860 0.032 Uiso 1 1 calc R . .
C8 C 0.15131(13) 0.57479(14) 0.44245(18) 0.0246(5) Uani 1 1 d . . .
C9 C 0.08558(14) 0.57687(13) 0.52093(18) 0.0242(4) Uani 1 1 d . . .
H9 H 0.0472 0.5348 0.5206 0.029 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'
Li Li -0.0003 0.0001 '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
_geom_angle_publ_flag
O4 Li1 O6 107.69(19) 8_665 3_554 ?
O4 Li1 O1 110.28(19) 8_665 4_454 ?
O6 Li1 O1 105.56(19) 3_554 4_454 ?
O4 Li1 O5 137.9(2) 8_665 . ?
O6 Li1 O5 105.72(18) 3_554 . ?
O1 Li1 O5 84.16(14) 4_454 . ?
O4 Li1 Zn1 145.08(19) 8_665 4_454 ?
O6 Li1 Zn1 102.75(15) 3_554 4_454 ?
O1 Li1 Zn1 43.51(8) 4_454 4_454 ?
O5 Li1 Zn1 42.05(8) . 4_454 ?
O4 Li1 Zn1 65.75(12) 8_665 1_554 ?
O6 Li1 Zn1 58.47(11) 3_554 1_554 ?
O1 Li1 Zn1 83.77(13) 4_454 1_554 ?
O5 Li1 Zn1 156.25(17) . 1_554 ?
Zn1 Li1 Zn1 119.71(12) 4_454 1_554 ?
O3 Zn1 O2 116.94(8) 8_666 4_455 ?
O3 Zn1 O5 121.28(7) 8_666 3 ?
O2 Zn1 O5 116.10(7) 4_455 3 ?
O3 Zn1 O1 115.25(6) 8_666 . ?
O2 Zn1 O1 94.12(6) 4_455 . ?
O5 Zn1 O1 83.76(6) 3 . ?
O3 Zn1 Li1 137.87(9) 8_666 3 ?
O2 Zn1 Li1 101.91(9) 4_455 3 ?
O5 Zn1 Li1 42.76(9) 3 3 ?
O1 Zn1 Li1 42.40(8) . 3 ?
O3 Zn1 Li1 85.69(8) 8_666 1_556 ?
O2 Zn1 Li1 69.21(8) 4_455 1_556 ?
O5 Zn1 Li1 90.83(8) 3 1_556 ?
O1 Zn1 Li1 158.07(8) . 1_556 ?
Li1 Zn1 Li1 125.05(13) 3 1_556 ?
C1 O1 Li1 118.93(17) . 3 ?
C1 O1 Zn1 130.25(14) . . ?
Li1 O1 Zn1 94.09(12) 3 . ?
C1 O2 Zn1 142.84(15) . 3_554 ?
C2 O3 Zn1 116.26(14) . 8_666 ?
C2 O4 Li1 147.3(2) . 8_665 ?
C3 O5 Zn1 106.95(14) . 4_454 ?
C3 O5 Li1 131.69(18) . . ?
Zn1 O5 Li1 95.19(12) 4_454 . ?
C3 O6 Li1 159.14(19) . 4_455 ?
O2 C1 O1 124.9(2) . . ?
O2 C1 C4 114.85(18) . . ?
O1 C1 C4 120.26(18) . . ?
O4 C2 O3 124.9(2) . . ?
O4 C2 C6 119.2(2) . . ?
O3 C2 C6 115.8(2) . . ?
O6 C3 O5 122.7(2) . . ?
O6 C3 C8 119.66(19) . . ?
O5 C3 C8 117.64(19) . . ?
C9 C4 C5 120.23(19) . . ?
C9 C4 C1 117.89(19) . . ?
C5 C4 C1 121.72(18) . . ?
C4 C5 C6 119.84(19) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C7 C6 C5 119.8(2) . . ?
C7 C6 C2 119.2(2) . . ?
C5 C6 C2 121.0(2) . . ?
C6 C7 C8 120.2(2) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 H7 119.9 . . ?
C7 C8 C9 119.7(2) . . ?
C7 C8 C3 122.56(19) . . ?
C9 C8 C3 117.68(19) . . ?
C4 C9 C8 120.1(2) . . ?
C4 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
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 1.866(4) 8_665 ?
Li1 O6 1.905(4) 3_554 ?
Li1 O1 2.001(4) 4_454 ?
Li1 O5 2.018(4) . ?
Li1 Zn1 2.960(3) 4_454 ?
Li1 Zn1 3.128(4) 1_554 ?
Zn1 O3 1.9006(15) 8_666 ?
Zn1 O2 1.9432(15) 4_455 ?
Zn1 O5 1.9907(15) 3 ?
Zn1 O1 2.0431(14) . ?
Zn1 Li1 2.960(3) 3 ?
Zn1 Li1 3.128(4) 1_556 ?
O1 C1 1.265(2) . ?
O1 Li1 2.001(4) 3 ?
O2 C1 1.250(3) . ?
O2 Zn1 1.9432(15) 3_554 ?
O3 C2 1.280(3) . ?
O3 Zn1 1.9006(15) 8_666 ?
O4 C2 1.233(3) . ?
O4 Li1 1.866(4) 8_665 ?
O5 C3 1.284(3) . ?
O5 Zn1 1.9907(15) 4_454 ?
O6 C3 1.231(3) . ?
O6 Li1 1.905(4) 4_455 ?
C1 C4 1.496(3) . ?
C2 C6 1.503(3) . ?
C3 C8 1.494(3) . ?
C4 C9 1.387(3) . ?
C4 C5 1.389(3) . ?
C5 C6 1.395(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.390(3) . ?
C7 C8 1.391(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.392(3) . ?
C9 H9 0.9300 . ?
