#------------------------------------------------------------------------------
#$Date: 2017-11-14 10:54:13 +0200 (Tue, 14 Nov 2017) $
#$Revision: 203160 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/80/1548035.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_1548035
loop_
_publ_author_name
'Pei-Qin Liao'
'Wei-Xiong Zhang'
'Jie-Peng Zhang'
'Xiao-Ming Chen'
_publ_section_title
;
 Efficient purification of ethene by an ethane-trapping metal-organic
 framework
;
_journal_name_full               'Nature Communications'
_journal_page_first              8697
_journal_paper_doi               10.1038/ncomms9697
_journal_volume                  6
_journal_year                    2015
_chemical_formula_sum            'C5.78 H7.56 N8 Zn'
_chemical_formula_weight         254.49
_space_group_IT_number           152
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 31 2"'
_symmetry_space_group_name_H-M   'P 31 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   9.6896(16)
_cell_length_b                   9.6896(16)
_cell_length_c                   20.153(4)
_cell_measurement_temperature    195(2)
_cell_volume                     1638.6(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      195(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'XtaLAB P300DS'
_diffrn_measurement_method       '/w scan'
_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  0.0254
_diffrn_reflns_av_sigmaI/netI    0.0299
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            9163
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    2.229
_exptl_absorpt_correction_T_max  0.6281
_exptl_absorpt_correction_T_min  0.5949
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB; Jacobson, 1998'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             769
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.986
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.135
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     138
_refine_ls_number_reflns         2137
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0337
_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)+(0.0596P)²+2.9065P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1023
_refine_ls_wR_factor_ref         0.1028
_reflns_number_gt                2084
_reflns_number_total             2137
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ncomms9697-s5.cif
_cod_data_source_block           MAF-49_C2H4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

'_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 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_sg_symbol_H-M      P3121
_cod_database_code               1548035
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'y, x, -z'
'x-y, -y, -z+2/3'
'-x, -x+y, -z+1/3'
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 -0.06326(6) 0.50690(6) 0.41598(2) 0.01754(16) Uani 1 1 d . . .
N1 N 0.3485(4) 0.8315(5) 0.51349(17) 0.0223(8) Uani 1 1 d . . .
N2 N 0.4090(4) 0.8135(5) 0.45329(18) 0.0251(8) Uani 1 1 d . . .
N3 N 0.1429(4) 0.6825(4) 0.44901(18) 0.0204(8) Uani 1 1 d . . .
N4 N 0.0882(4) 0.7457(5) 0.55686(17) 0.0235(8) Uani 1 1 d . . .
H41 H -0.0126 0.6534 0.5613 0.028 Uiso 1 1 d R . .
H42 H 0.1200 0.7847 0.5986 0.028 Uiso 1 1 d R . .
N5 N -0.2031(4) 0.5801(4) 0.37765(17) 0.0229(8) Uani 1 1 d . . .
N6 N -0.3954(5) 0.5731(5) 0.31642(18) 0.0238(8) Uani 1 1 d . . .
N7 N -0.3130(5) 0.7241(5) 0.3445(2) 0.0271(9) Uani 1 1 d . . .
N8 N -0.0912(6) 0.8495(6) 0.4170(2) 0.0406(12) Uani 1 1 d . . .
H81 H -0.1255 0.9164 0.4377 0.049 Uiso 1 1 d R . .
H82 H -0.0399 0.8352 0.4520 0.049 Uiso 1 1 d R . .
C1 C 0.1902(5) 0.7512(5) 0.5093(2) 0.0196(9) Uani 1 1 d . . .
C2 C 0.2829(5) 0.7241(5) 0.4178(2) 0.0213(9) Uani 1 1 d . . .
C3 C 0.2939(5) 0.6781(6) 0.3471(2) 0.0275(10) Uani 1 1 d . . .
H31 H 0.2745 0.7470 0.3168 0.033 Uiso 1 1 calc R . .
H32 H 0.4039 0.7001 0.3391 0.033 Uiso 1 1 calc R . .
C4 C -0.3276(6) 0.4914(6) 0.3366(2) 0.0197(8) Uani 1 1 d . . .
C5 C -0.2018(6) 0.7214(5) 0.3806(2) 0.0267(10) Uani 1 1 d . . .
C6 C 0.188(4) 0.965(3) 0.3029(11) 0.096(8) Uiso 0.390(18) 1 d PDU . .
H61 H 0.0724 0.9112 0.3273 0.115 Uiso 0.390(18) 1 d PR . .
H62 H 0.2782 1.0517 0.3329 0.115 Uiso 0.390(18) 1 d PR . .
C7 C 0.207(4) 0.909(3) 0.2429(11) 0.101(8) Uiso 0.390(18) 1 d PDU . .
H71 H 0.1046 0.8093 0.2194 0.121 Uiso 0.390(18) 1 d PR . .
H72 H 0.3232 0.9632 0.2185 0.121 Uiso 0.390(18) 1 d PR . .
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'
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
N1 Zn1 N5 112.51(16) 4_456 .
N1 Zn1 N6 109.88(16) 4_456 5_665
N5 Zn1 N6 114.55(15) . 5_665
N1 Zn1 N3 109.56(15) 4_456 .
N5 Zn1 N3 113.65(16) . .
N6 Zn1 N3 95.46(16) 5_665 .
C1 N1 N2 107.8(3) . .
C1 N1 Zn1 136.3(3) . 4_566
N2 N1 Zn1 115.2(3) . 4_566
C2 N2 N1 104.3(3) . .
C1 N3 C2 103.2(4) . .
C1 N3 Zn1 132.3(3) . .
C2 N3 Zn1 121.8(3) . .
C1 N4 H41 119.5 . .
C1 N4 H42 123.2 . .
H41 N4 H42 106.3 . .
C4 N5 C5 102.8(4) . .
C4 N5 Zn1 124.3(3) . .
C5 N5 Zn1 132.9(3) . .
C4 N6 N7 108.0(3) . .
C4 N6 Zn1 123.8(3) . 5_565
N7 N6 Zn1 127.9(3) . 5_565
C5 N7 N6 104.5(4) . .
C5 N8 H81 117.7 . .
C5 N8 H82 120.8 . .
H81 N8 H82 99.6 . .
N1 C1 N3 110.7(4) . .
N1 C1 N4 125.5(4) . .
N3 C1 N4 123.7(4) . .
N2 C2 N3 114.1(4) . .
N2 C2 C3 122.1(4) . .
N3 C2 C3 123.7(4) . .
C4 C3 C2 114.9(4) 5_665 .
C4 C3 H31 108.5 5_665 .
C2 C3 H31 108.5 . .
C4 C3 H32 108.5 5_665 .
C2 C3 H32 108.5 . .
H31 C3 H32 107.5 . .
N6 C4 N5 111.1(4) . .
N6 C4 C3 124.8(4) . 5_565
N5 C4 C3 124.0(4) . 5_565
N7 C5 N5 113.6(4) . .
N7 C5 N8 123.7(4) . .
N5 C5 N8 122.7(5) . .
C6 C6 C7 160(2) 5_675 .
C6 C6 H61 76.8 5_675 .
C7 C6 H61 121.2 . .
C6 C6 H62 34.8 5_675 .
C7 C6 H62 127.1 . .
H61 C6 H62 111.5 . .
C6 C7 H71 119.4 . .
C6 C7 H72 121.2 . .
H71 C7 H72 119.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N1 1.963(4) 4_456
Zn1 N5 1.974(4) .
Zn1 N6 1.978(4) 5_665
Zn1 N3 1.983(4) .
N1 C1 1.331(6) .
N1 N2 1.396(5) .
N1 Zn1 1.963(4) 4_566
N2 C2 1.302(6) .
N3 C1 1.350(5) .
N3 C2 1.360(6) .
N4 C1 1.359(5) .
N4 H41 0.9425 .
N4 H42 0.9112 .
N5 C4 1.357(6) .
N5 C5 1.364(6) .
N6 C4 1.320(6) .
N6 N7 1.389(5) .
N6 Zn1 1.978(4) 5_565
N7 C5 1.311(6) .
N8 C5 1.377(6) .
N8 H81 0.9591 .
N8 H82 0.9130 .
C2 C3 1.513(6) .
C3 C4 1.489(6) 5_665
C3 H31 0.9900 .
C3 H32 0.9900 .
C4 C3 1.489(6) 5_565
C6 C6 1.36(4) 5_675
C6 C7 1.373(10) .
C6 H61 1.0910 .
C6 H62 1.0486 .
C7 H71 1.0910 .
C7 H72 1.0910 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C1 N1 N2 C2 -0.1(5) . . . .
Zn1 N1 N2 C2 171.9(3) 4_566 . . .
N1 Zn1 N3 C1 -34.4(4) 4_456 . . .
N5 Zn1 N3 C1 92.5(4) . . . .
N6 Zn1 N3 C1 -147.7(4) 5_665 . . .
N1 Zn1 N3 C2 123.5(3) 4_456 . . .
N5 Zn1 N3 C2 -109.7(4) . . . .
N6 Zn1 N3 C2 10.1(4) 5_665 . . .
N1 Zn1 N5 C4 -73.3(4) 4_456 . . .
N6 Zn1 N5 C4 53.2(4) 5_665 . . .
N3 Zn1 N5 C4 161.5(3) . . . .
N1 Zn1 N5 C5 110.2(5) 4_456 . . .
N6 Zn1 N5 C5 -123.4(5) 5_665 . . .
N3 Zn1 N5 C5 -15.1(5) . . . .
C4 N6 N7 C5 -0.8(5) . . . .
Zn1 N6 N7 C5 -175.2(3) 5_565 . . .
N2 N1 C1 N3 -0.7(5) . . . .
Zn1 N1 C1 N3 -170.2(3) 4_566 . . .
N2 N1 C1 N4 -176.9(4) . . . .
Zn1 N1 C1 N4 13.6(7) 4_566 . . .
C2 N3 C1 N1 1.1(5) . . . .
Zn1 N3 C1 N1 161.9(3) . . . .
C2 N3 C1 N4 177.4(4) . . . .
Zn1 N3 C1 N4 -21.9(7) . . . .
N1 N2 C2 N3 0.8(5) . . . .
N1 N2 C2 C3 178.2(4) . . . .
C1 N3 C2 N2 -1.2(5) . . . .
Zn1 N3 C2 N2 -164.5(3) . . . .
C1 N3 C2 C3 -178.6(4) . . . .
Zn1 N3 C2 C3 18.1(6) . . . .
N2 C2 C3 C4 137.3(5) . . . 5_665
N3 C2 C3 C4 -45.6(6) . . . 5_665
N7 N6 C4 N5 0.4(5) . . . .
Zn1 N6 C4 N5 175.1(3) 5_565 . . .
N7 N6 C4 C3 177.6(5) . . . 5_565
Zn1 N6 C4 C3 -7.7(7) 5_565 . . 5_565
C5 N5 C4 N6 0.1(5) . . . .
Zn1 N5 C4 N6 -177.3(3) . . . .
C5 N5 C4 C3 -177.1(5) . . . 5_565
Zn1 N5 C4 C3 5.5(6) . . . 5_565
N6 N7 C5 N5 0.9(6) . . . .
N6 N7 C5 N8 179.5(5) . . . .
C4 N5 C5 N7 -0.7(6) . . . .
Zn1 N5 C5 N7 176.4(3) . . . .
C4 N5 C5 N8 -179.3(5) . . . .
Zn1 N5 C5 N8 -2.3(8) . . . .
