#------------------------------------------------------------------------------
#$Date: 2016-03-21 17:36:45 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178787 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/41/4104193.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_4104193
loop_
_publ_author_name
'Jie-Peng Zhang'
'Xiao-Ming Chen'
_publ_section_title
;
 Optimized Acetylene/Carbon Dioxide Sorption in a Dynamic Porous Crystal
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5516
_journal_page_last               5521
_journal_paper_doi               10.1021/ja8089872
_journal_volume                  131
_journal_year                    2009
_chemical_formula_sum            'C6 H10 Cu N4'
_chemical_formula_weight         201.72
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                120.00
_cell_formula_units_Z            18
_cell_length_a                   19.6052(5)
_cell_length_b                   19.6052(5)
_cell_length_c                   14.2420(4)
_cell_measurement_temperature    93(2)
_cell_volume                     4740.7(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  '/w scan'
_diffrn_measurement_method       CCD
_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  0.0393
_diffrn_reflns_av_sigmaI/netI    0.0389
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5525
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    2.025
_exptl_absorpt_correction_T_max  0.7510
_exptl_absorpt_correction_T_min  0.6875
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1854
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.759
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         2068
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0327
_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)+(0.0269P)²+17.5101P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0734
_refine_ls_wR_factor_ref         0.0761
_reflns_number_gt                1879
_reflns_number_total             2068
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja8089872_si_007.cif
_cod_data_source_block           4
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               4104193
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
Cu1 Cu 0.215741(17) 0.297746(18) 0.39576(2) 0.01728(12) Uani 1 1 d . . .
N1 N 0.11999(12) 0.29309(12) 0.44661(14) 0.0192(4) Uani 1 1 d . . .
N2 N 0.08080(12) 0.32248(12) 0.39415(14) 0.0181(4) Uani 1 1 d . . .
N3 N 0.01133(12) 0.26825(12) 0.52330(14) 0.0176(4) Uani 1 1 d . . .
C1 C 0.07677(14) 0.26184(15) 0.52293(17) 0.0187(5) Uani 1 1 d . . .
C2 C 0.09755(16) 0.22400(17) 0.60059(19) 0.0282(6) Uani 1 1 d . . .
H2A H 0.1041 0.2535 0.6594 0.034 Uiso 1 1 calc R . .
H2B H 0.1487 0.2278 0.5859 0.034 Uiso 1 1 calc R . .
C3 C 0.0365(2) 0.1383(2) 0.6163(3) 0.0546(10) Uani 1 1 d . . .
H3A H 0.0536 0.1171 0.6678 0.082 Uiso 1 1 calc R . .
H3B H 0.0306 0.1083 0.5588 0.082 Uiso 1 1 calc R . .
H3C H -0.0140 0.1341 0.6324 0.082 Uiso 1 1 calc R . .
C4 C 0.01664(14) 0.30638(14) 0.44225(17) 0.0179(5) Uani 1 1 d . . .
C5 C -0.04259(16) 0.32796(17) 0.41145(19) 0.0247(6) Uani 1 1 d . . .
H5A H -0.0945 0.2794 0.4054 0.030 Uiso 1 1 calc R . .
H5B H -0.0276 0.3530 0.3488 0.030 Uiso 1 1 calc R . .
C6 C -0.0500(2) 0.3841(2) 0.4794(3) 0.0451(8) Uani 1 1 d . . .
H6A H -0.0896 0.3964 0.4560 0.068 Uiso 1 1 calc R . .
H6B H 0.0009 0.4328 0.4847 0.068 Uiso 1 1 calc R . .
H6C H -0.0660 0.3592 0.5413 0.068 Uiso 1 1 calc R . .
N4 N 0.2269(10) 0.4927(18) 0.519(3) 0.100(10) Uani 0.25 1 d PD A 1
N5 N 0.1740(19) 0.475(2) 0.561(2) 0.071(7) Uani 0.25 1 d PD A 1
N6 N 0.200(3) 0.4625(19) 0.564(2) 0.072(8) Uani 0.25 1 d PD B 2
N7 N 0.178(3) 0.493(2) 0.520(2) 0.083(10) Uani 0.25 1 d PD B 2
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'
Cu Cu 0.3201 1.2651 '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
N2 Cu1 N3 125.04(8) 16 11_556
N2 Cu1 N1 118.39(8) 16 .
N3 Cu1 N1 116.54(8) 11_556 .
C1 N1 N2 105.96(19) . .
C1 N1 Cu1 134.17(17) . .
N2 N1 Cu1 119.70(15) . .
C4 N2 N1 106.25(19) . .
C4 N2 Cu1 131.68(17) . 16
N1 N2 Cu1 121.90(15) . 16
C1 N3 C4 103.54(19) . .
C1 N3 Cu1 129.31(17) . 12_556
C4 N3 Cu1 125.86(17) . 12_556
N1 C1 N3 112.2(2) . .
N1 C1 C2 124.4(2) . .
N3 C1 C2 123.4(2) . .
C1 C2 C3 113.5(2) . .
N2 C4 N3 112.0(2) . .
N2 C4 C5 124.3(2) . .
N3 C4 C5 123.7(2) . .
C4 C5 C6 112.8(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N2 1.943(2) 16
Cu1 N3 1.963(2) 11_556
Cu1 N1 1.971(2) .
N1 C1 1.325(3) .
N1 N2 1.387(3) .
N2 C4 1.324(3) .
N2 Cu1 1.943(2) 16
N3 C1 1.350(3) .
N3 C4 1.351(3) .
N3 Cu1 1.963(2) 12_556
C1 C2 1.497(3) .
C2 C3 1.514(4) .
C4 C5 1.487(3) .
C5 C6 1.526(4) .
N4 N5 1.092(10) .
N6 N7 1.085(10) .
