#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:07:05 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180466 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/35/7213543.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_7213543
loop_
_publ_author_name
'Xue, Ming'
'Zhang, Zhangjing'
'Xiang, Shengchang'
'Jin, Zhao'
'Liang, Chengdu'
'Zhu, Guang-Shan'
'Qiu, Shi-Lun'
'Chen, Banglin'
_publ_section_title
;
 Selective gas adsorption within a five-connected porous metal--organic
 framework
;
_journal_issue                   19
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              3984
_journal_paper_doi               10.1039/b927486c
_journal_volume                  20
_journal_year                    2010
_chemical_formula_sum            'C20 H6 Cl5 N0 O15 Zn3'
_chemical_formula_weight         859.61
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 114.539(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   44.792(3)
_cell_length_b                   12.3416(7)
_cell_length_c                   20.7246(10)
_cell_measurement_temperature    243(2)
_cell_volume                     10421.9(11)
_computing_cell_refinement       'Bruker SAINT+'
_computing_data_collection       'Bruker APEX2'
_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      243(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker X8 APEX II diffractometer'
_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  0.1629
_diffrn_reflns_av_sigmaI/netI    0.1532
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            33382
_diffrn_reflns_theta_full        23.27
_diffrn_reflns_theta_max         23.27
_diffrn_reflns_theta_min         1.00
_exptl_absorpt_coefficient_mu    1.665
_exptl_absorpt_correction_T_max  0.9517
_exptl_absorpt_correction_T_min  0.7318
_exptl_absorpt_correction_type   'multi-scan(SADABS; Sheldrick,1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.096
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3368
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.982
_refine_diff_density_min         -0.626
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         7367
_refine_ls_number_restraints     327
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.1013
_refine_ls_R_factor_gt           0.0616
_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)+(0.0313P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1296
_refine_ls_wR_factor_ref         0.1368
_reflns_number_gt                3827
_reflns_number_total             7367
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b927486csup1.cif
_cod_data_source_block           103a
_cod_original_cell_volume        10421.8(10)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7213543
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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
Zn1 Zn 0.11487(2) 0.37409(7) 0.19349(4) 0.0324(3) Uani 1 1 d U . .
Zn2 Zn 0.12733(2) 0.13618(7) 0.14001(4) 0.0286(3) Uani 1 1 d U . .
Zn3 Zn 0.16227(2) 0.18442(7) 0.31525(4) 0.0290(3) Uani 1 1 d U . .
Cl1A Cl 0.1150(6) 0.7031(8) -0.0311(7) 0.097(4) Uani 0.75(6) 1 d PU A 1
Cl2A Cl 0.1387(6) 0.2199(8) -0.0670(7) 0.069(4) Uani 0.75(6) 1 d PU A 1
Cl1B Cl 0.1060(12) 0.707(3) -0.041(2) 0.095(10) Uani 0.25(6) 1 d PU A 2
Cl2B Cl 0.1530(18) 0.216(3) -0.049(4) 0.084(10) Uani 0.25(6) 1 d PU A 2
Cl3A Cl 0.18445(16) -0.2006(5) 0.1463(4) 0.084(2) Uani 0.50 1 d PU . .
Cl3B Cl 0.18819(14) -0.1492(5) 0.1108(3) 0.0598(16) Uani 0.50 1 d PU . .
Cl4A Cl 0.31030(14) 0.0104(5) 0.3771(4) 0.0857(19) Uani 0.50 1 d PU . .
Cl4B Cl 0.30653(12) 0.0779(5) 0.3284(3) 0.0779(17) Uani 0.50 1 d PU . .
Cl5 Cl 0.01437(6) -0.0849(2) 0.15178(12) 0.0673(8) Uani 1 1 d U . .
C1 C 0.1200(2) 0.3133(7) 0.0552(4) 0.045(2) Uani 1 1 d U . .
C2 C 0.1254(2) 0.3888(6) 0.0032(4) 0.044(2) Uani 1 1 d U . .
C3 C 0.1188(2) 0.4964(7) 0.0077(4) 0.060(3) Uani 1 1 d U A .
H3A H 0.1121 0.5213 0.0425 0.072 Uiso 1 1 calc R . .
C4 C 0.1223(2) 0.5686(6) -0.0417(4) 0.051(2) Uani 1 1 d U . .
C5 C 0.13227(19) 0.5343(6) -0.0932(4) 0.0390(19) Uani 1 1 d U A .
C6 C 0.1385(2) 0.4254(6) -0.0952(4) 0.046(2) Uani 1 1 d U . .
H6A H 0.1450 0.3997 -0.1301 0.055 Uiso 1 1 calc R A .
C7 C 0.1356(2) 0.3558(6) -0.0495(5) 0.050(2) Uani 1 1 d U A .
C8 C 0.13555(19) 0.6100(7) -0.1482(4) 0.038(2) Uani 1 1 d U . .
C9 C 0.1850(2) 0.0241(7) 0.2245(5) 0.051(2) Uani 1 1 d U . .
C10 C 0.2172(2) -0.0271(7) 0.2316(4) 0.046(2) Uani 1 1 d U . .
C11 C 0.2210(2) -0.1091(8) 0.1907(5) 0.065(3) Uani 1 1 d U . .
C12 C 0.2518(2) -0.1497(7) 0.2023(5) 0.065(3) Uani 1 1 d U . .
H12A H 0.2531 -0.2113 0.1769 0.079 Uiso 1 1 calc R . .
C13 C 0.2791(2) -0.1048(7) 0.2477(5) 0.050(2) Uani 1 1 d U . .
C14 C 0.2748(2) -0.0148(8) 0.2846(5) 0.077(3) Uani 1 1 d U . .
C15 C 0.2442(2) 0.0158(7) 0.2789(6) 0.076(3) Uani 1 1 d U . .
H15A H 0.2426 0.0689 0.3099 0.091 Uiso 1 1 calc R . .
C16 C 0.3100(2) -0.1456(8) 0.2498(6) 0.062(3) Uani 1 1 d U . .
C17 C 0.0648(2) 0.0541(7) 0.1119(5) 0.043(2) Uani 1 1 d U . .
C18 C 0.03122(18) 0.0234(6) 0.0545(4) 0.0381(19) Uani 1 1 d U . .
C19 C 0.02300(19) 0.0578(6) -0.0129(4) 0.040(2) Uani 1 1 d U . .
H19A H 0.0382 0.0991 -0.0227 0.048 Uiso 1 1 calc R . .
C20 C 0.0072(2) -0.0340(7) 0.0679(4) 0.045(2) Uani 1 1 d U . .
O1 O 0.10193(13) 0.3452(4) 0.0834(3) 0.0431(14) Uani 1 1 d U . .
O2 O 0.13577(14) 0.2247(4) 0.0708(3) 0.0474(15) Uani 1 1 d U . .
O3 O 0.12181(13) 0.5752(4) -0.2084(3) 0.0425(14) Uani 1 1 d U . .
O4 O 0.14949(15) 0.6985(5) -0.1293(3) 0.0635(19) Uani 1 1 d U . .
O5 O 0.16372(13) 0.0356(4) 0.1603(3) 0.0500(15) Uani 1 1 d U . .
O6 O 0.18142(14) 0.0469(5) 0.2788(3) 0.0655(19) Uani 1 1 d U . .
O7 O 0.33702(14) -0.1043(4) 0.2913(3) 0.0518(16) Uani 1 1 d U . .
O8 O 0.30730(15) -0.2244(6) 0.2067(4) 0.095(3) Uani 1 1 d U . .
O9 O 0.06819(13) 0.0750(5) 0.1716(3) 0.0572(17) Uani 1 1 d U . .
O10 O 0.08591(13) 0.0586(4) 0.0873(3) 0.0460(15) Uani 1 1 d U . .
O11 O 0.12363(10) 0.2094(3) 0.2199(2) 0.0248(11) Uani 1 1 d U . .
H11A H 0.1038 0.1803 0.2238 0.030 Uiso 1 1 calc R . .
O12 O 0.10542(13) 0.5404(5) 0.1604(3) 0.0102(15) Uiso 0.68 1 d PU . .
O12A O 0.1204(3) 0.6063(10) 0.1973(6) 0.010(3) Uiso 0.32 1 d PU . .
O13 O 0.13228(14) 0.0743(5) 0.3388(3) 0.0222(16) Uiso 0.70 1 d PU . .
O13A O 0.1297(3) 0.0656(10) 0.3878(7) 0.013(3) Uiso 0.30 1 d PU . .
O14 O 0.06508(15) 0.3501(5) 0.1709(3) 0.0187(16) Uiso 0.70 1 d PU . .
O14A O 0.0463(4) 0.3495(12) 0.1207(9) 0.031(4) Uiso 0.30 1 d PU . .
O15 O 0.2004(2) 0.1400(7) 0.4161(4) 0.034(2) Uiso 0.60 1 d PU . .
O15A O 0.2195(4) 0.1377(13) 0.4182(8) 0.067(5) Uiso 0.40 1 d PU . .
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'
Cl Cl 0.1484 0.1585 '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
O3 Zn1 O7 95.2(2) 6_566 4
O3 Zn1 O11 95.92(18) 6_566 .
O7 Zn1 O11 90.88(19) 4 .
O3 Zn1 O14 88.5(2) 6_566 .
O7 Zn1 O14 176.2(2) 4 .
O11 Zn1 O14 89.3(2) . .
O3 Zn1 O1 169.8(2) 6_566 .
O7 Zn1 O1 89.3(2) 4 .
O11 Zn1 O1 93.16(17) . .
O14 Zn1 O1 86.9(2) . .
O3 Zn1 O12 87.3(2) 6_566 .
O7 Zn1 O12 88.8(2) 4 .
O11 Zn1 O12 176.76(19) . .
O14 Zn1 O12 90.8(2) . .
O1 Zn1 O12 83.6(2) . .
O5 Zn2 O11 118.0(2) . .
O5 Zn2 O2 96.6(2) . .
O11 Zn2 O2 118.2(2) . .
O5 Zn2 O10 108.7(2) . .
O11 Zn2 O10 107.7(2) . .
O2 Zn2 O10 106.8(2) . .
O8 Zn3 O11 94.6(2) 4 .
O8 Zn3 O4 96.2(3) 4 6_566
O11 Zn3 O4 96.50(19) . 6_566
O8 Zn3 O13 174.8(3) 4 .
O11 Zn3 O13 87.5(2) . .
O4 Zn3 O13 88.4(2) 6_566 .
O8 Zn3 O15 91.3(3) 4 .
O11 Zn3 O15 173.3(3) . .
O4 Zn3 O15 86.0(3) 6_566 .
O13 Zn3 O15 86.3(3) . .
O8 Zn3 O6 87.4(3) 4 .
O11 Zn3 O6 94.58(19) . .
O4 Zn3 O6 168.0(2) 6_566 .
O13 Zn3 O6 87.6(2) . .
O15 Zn3 O6 82.5(3) . .
Cl3B Cl3A C11 67.5(6) . .
Cl3A Cl3B C11 79.8(7) . .
Cl4B Cl4A C14 62.3(5) . .
Cl4A Cl4B C14 78.1(6) . .
O1 C1 O2 123.7(7) . .
O1 C1 C2 117.8(8) . .
O2 C1 C2 118.3(8) . .
C3 C2 C7 118.7(7) . .
C3 C2 C1 116.4(8) . .
C7 C2 C1 124.9(8) . .
C2 C3 C4 118.0(8) . .
C5 C4 C3 122.3(8) . .
C5 C4 Cl1A 122.2(7) . .
C3 C4 Cl1A 115.5(8) . .
C5 C4 Cl1B 122.6(11) . .
C3 C4 Cl1B 114.3(11) . .
Cl1A C4 Cl1B 11.2(17) . .
C6 C5 C4 117.1(7) . .
C6 C5 C8 119.5(7) . .
C4 C5 C8 123.4(7) . .
C7 C6 C5 122.1(8) . .
C6 C7 C2 121.8(8) . .
C6 C7 Cl2A 116.0(8) . .
C2 C7 Cl2A 121.5(8) . .
C6 C7 Cl2B 115.6(16) . .
C2 C7 Cl2B 121.8(17) . .
Cl2A C7 Cl2B 18.2(18) . .
O3 C8 O4 127.4(7) . .
O3 C8 C5 112.7(7) . .
O4 C8 C5 119.8(7) . .
O6 C9 O5 126.7(8) . .
O6 C9 C10 118.9(8) . .
O5 C9 C10 114.3(8) . .
C15 C10 C11 116.4(8) . .
C15 C10 C9 116.5(8) . .
C11 C10 C9 126.9(8) . .
C10 C11 C12 121.8(8) . .
C10 C11 Cl3B 121.1(7) . .
C12 C11 Cl3B 116.0(7) . .
C10 C11 Cl3A 115.9(7) . .
C12 C11 Cl3A 117.7(7) . .
Cl3B C11 Cl3A 32.8(3) . .
C13 C12 C11 122.1(8) . .
C12 C13 C14 115.2(8) . .
C12 C13 C16 117.7(9) . .
C14 C13 C16 126.8(9) . .
C15 C14 C13 121.6(9) . .
C15 C14 Cl4B 115.3(7) . .
C13 C14 Cl4B 122.3(7) . .
C15 C14 Cl4A 114.7(7) . .
C13 C14 Cl4A 115.1(7) . .
Cl4B C14 Cl4A 39.6(3) . .
C10 C15 C14 122.0(8) . .
O7 C16 O8 124.2(9) . .
O7 C16 C13 120.7(9) . .
O8 C16 C13 115.1(9) . .
O9 C17 O10 127.9(8) . .
O9 C17 C18 120.8(8) . .
O10 C17 C18 111.2(8) . .
C19 C18 C20 117.2(7) . .
C19 C18 C17 118.9(8) . .
C20 C18 C17 123.8(7) . .
C18 C19 C20 122.4(7) . 5
C19 C20 C18 120.4(7) 5 .
C19 C20 Cl5 117.1(7) 5 .
C18 C20 Cl5 122.4(6) . .
C1 O1 Zn1 127.9(5) . .
C1 O2 Zn2 114.3(5) . .
C8 O3 Zn1 136.3(5) . 6_565
C8 O4 Zn3 131.4(5) . 6_565
C9 O5 Zn2 119.3(5) . .
C9 O6 Zn3 135.6(6) . .
C16 O7 Zn1 134.1(6) . 4_545
C16 O8 Zn3 135.9(6) . 4_545
C17 O10 Zn2 119.7(5) . .
Zn2 O11 Zn3 114.5(2) . .
Zn2 O11 Zn1 107.40(19) . .
Zn3 O11 Zn1 113.00(19) . .
O12A O12 Zn1 119.4(7) . .
O13A O13 Zn3 127.8(8) . .
O14A O14 Zn1 124.9(10) . .
O15A O15 Zn3 116.2(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O3 2.023(5) 6_566
Zn1 O7 2.062(6) 4
Zn1 O11 2.100(4) .
Zn1 O14 2.101(6) .
Zn1 O1 2.138(5) .
Zn1 O12 2.150(6) .
Zn2 O5 1.950(5) .
Zn2 O11 1.953(4) .
Zn2 O2 1.960(5) .
Zn2 O10 1.967(5) .
Zn3 O8 1.961(6) 4
Zn3 O11 2.038(4) .
Zn3 O4 2.069(6) 6_566
Zn3 O13 2.106(6) .
Zn3 O15 2.150(8) .
Zn3 O6 2.174(6) .
Cl1A C4 1.724(13) .
Cl2A C7 1.734(13) .
Cl1B C4 1.86(3) .
Cl2B C7 1.89(4) .
Cl3A Cl3B 1.036(7) .
Cl3A C11 1.884(11) .
Cl3B C11 1.768(10) .
Cl4A Cl4B 1.264(8) .
Cl4A C14 1.940(11) .
Cl4B C14 1.755(10) .
Cl5 C20 1.747(8) .
C1 O1 1.242(9) .
C1 O2 1.269(9) .
C1 C2 1.517(11) .
C2 C3 1.371(10) .
C2 C7 1.409(11) .
C3 C4 1.415(11) .
C4 C5 1.382(10) .
C5 C6 1.376(10) .
C5 C8 1.527(10) .
C6 C7 1.323(10) .
C8 O3 1.218(8) .
C8 O4 1.238(8) .
C9 O6 1.233(9) .
C9 O5 1.284(9) .
C9 C10 1.522(10) .
C10 C15 1.312(11) .
C10 C11 1.376(11) .
C11 C12 1.392(11) .
C12 C13 1.318(11) .
C13 C14 1.405(11) .
C13 C16 1.457(11) .
C14 C15 1.381(11) .
C16 O7 1.265(10) .
C16 O8 1.292(10) .
C17 O9 1.211(9) .
C17 O10 1.247(9) .
C17 C18 1.528(10) .
C18 C19 1.357(10) .
C18 C20 1.411(10) .
C19 C20 1.390(10) 5
C20 C19 1.390(10) 5
O3 Zn1 2.023(5) 6_565
O4 Zn3 2.069(6) 6_565
O7 Zn1 2.062(6) 4_545
O8 Zn3 1.961(6) 4_545
O12 O12A 1.127(12) .
O13 O13A 1.072(12) .
O14 O14A 1.031(15) .
O15 O15A 0.837(15) .
