#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:56:56 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179605 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/69/4506982.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_4506982
loop_
_publ_author_name
'Qin, Ying-Lian'
'Liu, Jiang'
'Hou, Juan-Juan'
'Yao, Ru-Xin'
'Zhang, Xian-Ming'
_publ_section_title
;
 Reconstruction of a (6,3) Brick Wall Sheet Giving an Unprecedented
 Shubnikov-type (5,34) Sheet in Luminescent Cuprous Cyanide Supramolecular
 Isomers of Pseudo-polyrotaxane
;
_journal_issue                   12
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              6068
_journal_paper_doi               10.1021/cg301192y
_journal_volume                  12
_journal_year                    2012
_chemical_formula_sum            'C7 H4 Cu3 N5'
_chemical_formula_weight         348.77
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           59
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2a'
_symmetry_space_group_name_H-M   'P m m n :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            4
_cell_length_a                   9.6056(10)
_cell_length_b                   21.931(2)
_cell_length_c                   4.8504(5)
_cell_measurement_temperature    298(2)
_cell_volume                     1021.79(18)
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SAINT (Bruker, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0196
_diffrn_reflns_av_sigmaI/netI    0.0185
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            5086
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    6.154
_exptl_absorpt_correction_T_max  0.4038
_exptl_absorpt_correction_T_min  0.1421
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS, Sheldrick, 1997'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.267
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.518
_refine_diff_density_min         -0.652
_refine_diff_density_rms         0.214
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.230
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     84
_refine_ls_number_reflns         1214
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.230
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0311
_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)+(0.0417P)²+1.2999P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0826
_refine_ls_wR_factor_ref         0.0921
_reflns_number_gt                1097
_reflns_number_total             1214
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg301192y_si_001.cif
_cod_data_source_block           1
_cod_original_cell_volume        1021.78(18)
_cod_original_sg_symbol_H-M      Pmmn
_cod_database_code               4506982
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z'
'x+1/2, -y, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z'
'-x-1/2, y, z'
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
Cu1 Cu -0.2500 0.2500 0.07113(18) 0.0384(2) Uani 1 4 d S
Cu2 Cu -0.2500 0.48660(3) -0.91123(13) 0.0392(2) Uani 1 2 d S
Cu3 Cu 0.2500 0.2500 0.2184(3) 0.0587(3) Uani 1 4 d S
Cu4 Cu -0.2500 0.61095(4) -1.06231(11) 0.0485(2) Uani 1 2 d S
N1 N -0.2500 0.32552(18) -0.2123(8) 0.0358(8) Uani 1 2 d S
N2 N -0.2500 0.41847(19) -0.6034(9) 0.0390(9) Uani 1 2 d S
N3 N 0.0581(5) 0.2500 0.2104(12) 0.0509(12) Uani 0.50 2 d SP
N4 N -0.0601(5) 0.2500 0.1882(10) 0.0417(10) Uani 0.50 2 d SP
N5 N -0.0592(3) 0.49851(16) -0.9853(7) 0.0421(7) Uani 0.50 1 d P
N6 N -0.2500 0.6154(2) -1.4461(8) 0.0467(11) Uani 1 2 d S
C1 C -0.1322(4) 0.34919(17) -0.3107(8) 0.0452(8) Uani 1 1 d .
H1A H -0.0475 0.3341 -0.2475 0.054 Uiso 1 1 calc R
C2 C -0.1325(4) 0.39549(18) -0.5042(8) 0.0453(8) Uani 1 1 d .
H2A H -0.0480 0.4109 -0.5665 0.054 Uiso 1 1 calc R
C3 C 0.0581(5) 0.2500 0.2104(12) 0.0509(12) Uani 0.50 2 d SP
C4 C -0.0601(5) 0.2500 0.1882(10) 0.0417(10) Uani 0.50 2 d SP
C5 C -0.0592(3) 0.49851(16) -0.9853(7) 0.0421(7) Uani 0.50 1 d P
C6 C -0.2500 0.6169(2) -1.6802(8) 0.0313(9) Uani 1 2 d S
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
N4 Cu1 C4 145.4(3) . 2_455
N4 Cu1 N4 145.4(3) . 2_455
C4 Cu1 N4 0.00(8) 2_455 2_455
N4 Cu1 N1 100.95(10) . 2_455
C4 Cu1 N1 100.95(10) 2_455 2_455
N4 Cu1 N1 100.95(10) 2_455 2_455
N4 Cu1 N1 100.95(10) . .
C4 Cu1 N1 100.95(10) 2_455 .
N4 Cu1 N1 100.95(10) 2_455 .
N1 Cu1 N1 100.6(2) 2_455 .
N5 Cu2 C5 152.7(2) . 8
N5 Cu2 N5 152.7(2) . 8
C5 Cu2 N5 0.0(2) 8 8
N5 Cu2 N2 103.45(10) . .
C5 Cu2 N2 103.45(10) 8 .
N5 Cu2 N2 103.45(10) 8 .
N5 Cu2 Cu4 79.44(10) . .
C5 Cu2 Cu4 79.44(10) 8 .
N5 Cu2 Cu4 79.44(10) 8 .
N2 Cu2 Cu4 150.06(12) . .
C3 Cu3 N3 0.0 2 2
C3 Cu3 N3 177.6(4) 2 .
N3 Cu3 N3 177.6(4) 2 .
C6 Cu4 N6 173.0(2) 1_556 .
C6 Cu4 Cu2 78.97(15) 1_556 .
N6 Cu4 Cu2 108.05(16) . .
C1 N1 C1 116.1(4) . 8
C1 N1 Cu1 121.9(2) . .
C1 N1 Cu1 121.9(2) 8 .
C2 N2 C2 116.6(4) 8 .
C2 N2 Cu2 121.7(2) 8 .
C2 N2 Cu2 121.7(2) . .
N4 N3 Cu3 175.8(6) . .
N3 N4 Cu1 168.1(5) . .
C5 N5 N5 0.0(3) 5_563 5_563
C5 N5 Cu2 173.9(4) 5_563 .
N5 N5 Cu2 173.9(4) 5_563 .
C6 N6 Cu4 178.6(5) . .
N1 C1 C2 121.8(3) . .
N2 C2 C1 121.8(3) . .
N6 C6 Cu4 174.4(5) . 1_554
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N4 1.910(5) .
Cu1 C4 1.910(5) 2_455
Cu1 N4 1.910(5) 2_455
Cu1 N1 2.152(4) 2_455
Cu1 N1 2.152(4) .
Cu2 N5 1.886(3) .
Cu2 C5 1.886(3) 8
Cu2 N5 1.886(3) 8
Cu2 N2 2.112(4) .
Cu2 Cu4 2.8238(10) .
Cu3 C3 1.843(5) 2
Cu3 N3 1.843(5) 2
Cu3 N3 1.843(5) .
Cu4 C6 1.858(4) 1_556
Cu4 N6 1.864(4) .
N1 C1 1.333(4) .
N1 C1 1.333(4) 8
N2 C2 1.326(4) 8
N2 C2 1.326(4) .
N3 N4 1.141(7) .
N5 C5 1.148(7) 5_563
N5 N5 1.148(7) 5_563
N6 C6 1.136(6) .
C1 C2 1.383(5) .
C6 Cu4 1.858(4) 1_554
