#------------------------------------------------------------------------------
#$Date: 2017-11-14 10:53:47 +0200 (Tue, 14 Nov 2017) $
#$Revision: 203158 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/80/1548033.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_1548033
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 H6 N8 Zn'
_chemical_formula_weight         243.55
_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                   9.6963(15)
_cell_length_b                   9.6963(15)
_cell_length_c                   20.126(3)
_cell_measurement_temperature    195(2)
_cell_volume                     1638.7(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      195(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0192
_diffrn_reflns_av_sigmaI/netI    0.0280
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            8918
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    2.225
_exptl_absorpt_correction_T_max  0.6286
_exptl_absorpt_correction_T_min  0.5271
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB; Jacobson, 1998'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             732
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.293
_refine_diff_density_min         -0.249
_refine_diff_density_rms         0.050
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.004(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     139
_refine_ls_number_reflns         2129
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0190
_refine_ls_R_factor_gt           0.0186
_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)+(0.0291P)²+0.2113P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0489
_refine_ls_wR_factor_ref         0.0491
_reflns_number_gt                2090
_reflns_number_total             2129
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ncomms9697-s3.cif
_cod_data_source_block           MAF-49
_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.

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               1548033
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 -0.05813(3) 0.50966(3) 0.416759(10) 0.01527(7) Uani 1 1 d . . .
N1 N 0.3541(2) 0.8398(2) 0.51145(8) 0.0188(4) Uani 1 1 d . . .
N2 N 0.4138(2) 0.8209(2) 0.45087(8) 0.0209(4) Uani 1 1 d . . .
N3 N 0.1481(2) 0.6894(2) 0.44728(8) 0.0178(4) Uani 1 1 d . . .
N4 N 0.0934(2) 0.7556(2) 0.55494(9) 0.0225(4) Uani 1 1 d . . .
H41 H 0.010(3) 0.670(3) 0.5560(11) 0.027(7) Uiso 1 1 d . . .
H42 H 0.140(3) 0.801(3) 0.5935(13) 0.029(7) Uiso 1 1 d . . .
N5 N -0.2008(2) 0.5791(2) 0.37723(8) 0.0200(4) Uani 1 1 d . . .
N6 N -0.3931(2) 0.5697(2) 0.31586(8) 0.0198(4) Uani 1 1 d . . .
N7 N -0.3095(3) 0.7228(2) 0.34212(9) 0.0235(4) Uani 1 1 d . . .
N8 N -0.0844(3) 0.8502(3) 0.41315(13) 0.0424(7) Uani 1 1 d . . .
H81 H -0.0647 0.8373 0.4555 0.051 Uiso 1 1 d R . .
H82 H -0.085(5) 0.927(5) 0.4109(15) 0.062(12) Uiso 1 1 d . . .
C1 C 0.1969(3) 0.7603(3) 0.50748(9) 0.0175(5) Uani 1 1 d . . .
C2 C 0.2881(3) 0.7313(3) 0.41569(10) 0.0180(4) Uani 1 1 d . . .
C3 C 0.2988(3) 0.6828(3) 0.34543(9) 0.0221(5) Uani 1 1 d . . .
H31 H 0.2793 0.7504 0.3144 0.026 Uiso 1 1 calc R . .
H32 H 0.4085 0.7041 0.3375 0.026 Uiso 1 1 calc R . .
C4 C -0.3271(3) 0.4883(3) 0.33705(9) 0.0166(4) Uani 1 1 d . . .
C5 C -0.1978(3) 0.7208(3) 0.37865(11) 0.0233(5) Uani 1 1 d . . .
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 N6 110.43(8) 4_456 5_665
N1 Zn1 N3 110.31(7) 4_456 .
N6 Zn1 N3 95.01(8) 5_665 .
N1 Zn1 N5 112.77(8) 4_456 .
N6 Zn1 N5 113.81(7) 5_665 .
N3 Zn1 N5 113.23(8) . .
C1 N1 N2 107.62(16) . .
C1 N1 Zn1 135.23(15) . 4_566
N2 N1 Zn1 116.29(13) . 4_566
C2 N2 N1 104.54(17) . .
C1 N3 C2 102.86(18) . .
C1 N3 Zn1 131.72(15) . .
C2 N3 Zn1 122.28(14) . .
C5 N5 C4 102.98(18) . .
C5 N5 Zn1 131.95(16) . .
C4 N5 Zn1 124.99(15) . .
C4 N6 N7 108.63(17) . .
C4 N6 Zn1 124.35(15) . 5_565
N7 N6 Zn1 126.72(14) . 5_565
C5 N7 N6 103.93(18) . .
N1 C1 N3 110.96(18) . .
N1 C1 N4 126.10(19) . .
N3 C1 N4 122.8(2) . .
N2 C2 N3 114.02(18) . .
N2 C2 C3 122.13(19) . .
N3 C2 C3 123.83(19) . .
C4 C3 C2 114.61(17) 5_665 .
N6 C4 N5 110.82(19) . .
N6 C4 C3 125.27(19) . 5_565
N5 C4 C3 123.89(19) . 5_565
N7 C5 N5 113.6(2) . .
N7 C5 N8 123.8(2) . .
N5 C5 N8 122.5(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N1 1.9622(17) 4_456
Zn1 N6 1.9800(18) 5_665
Zn1 N3 1.9821(18) .
Zn1 N5 1.9830(18) .
N1 C1 1.322(3) .
N1 N2 1.401(2) .
N1 Zn1 1.9622(17) 4_566
N2 C2 1.297(3) .
N3 C1 1.356(2) .
N3 C2 1.364(3) .
N4 C1 1.370(3) .
N5 C5 1.359(3) .
N5 C4 1.361(3) .
N6 C4 1.311(3) .
N6 N7 1.392(3) .
N6 Zn1 1.9800(18) 5_565
N7 C5 1.317(3) .
N8 C5 1.373(3) .
C2 C3 1.510(3) .
C3 C4 1.497(3) 5_665
C4 C3 1.497(3) 5_565
