#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:14:44 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179657 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/10/4511051.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_4511051
loop_
_publ_author_name
'Liu, Can'
'Ding, You-Bang'
'Shi, Xu-Hua'
'Zhang, Dan'
'Hu, Mei-Hong'
'Yin, Ye-Gao'
'Li, Dan'
_publ_section_title
;
 Interpenetrating Metal−Organic Frameworks Assembled from
 Polypyridine Ligands and Cyanocuprate Catenations
;
_journal_issue                   3
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1275
_journal_paper_doi               10.1021/cg801217j
_journal_volume                  9
_journal_year                    2009
_chemical_formula_sum            'C24 H14 Cu3 N6'
_chemical_formula_weight         577.03
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                   6.8385(12)
_cell_length_b                   15.397(3)
_cell_length_c                   21.537(4)
_cell_measurement_temperature    273(2)
_cell_volume                     2267.7(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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      273(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX area-detector'
_diffrn_measurement_method       'φ and ω'
_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  0.0657
_diffrn_reflns_av_sigmaI/netI    0.0536
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            14516
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    2.812
_exptl_absorpt_correction_T_max  0.656
_exptl_absorpt_correction_T_min  0.532
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.690
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       flake
_exptl_crystal_F_000             1148
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.545
_refine_diff_density_min         -0.275
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     152
_refine_ls_number_reflns         2779
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.1176
_refine_ls_R_factor_gt           0.0605
_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)+(0.0634P)²+1.3140P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1290
_refine_ls_wR_factor_ref         0.1521
_reflns_number_gt                1552
_reflns_number_total             2829
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg801217j_si_001.cif
_cod_data_source_block           complex1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        2267.6(7)
_cod_original_sg_symbol_H-M      pbcn
_cod_database_code               4511051
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, 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 0.0000 0.86244(6) 0.2500 0.0637(3) Uani 1 2 d S
Cu2 Cu 0.21711(11) 0.91791(4) 0.46059(3) 0.0748(3) Uani 1 1 d .
N2 N 0.0000 0.2664(3) 0.2500 0.0529(13) Uani 1 2 d S
C8 C 0.0000 0.4466(4) 0.2500 0.0512(15) Uani 1 2 d S
C10 C 0.0586(7) 0.5902(3) 0.3015(2) 0.0646(13) Uani 1 1 d .
H10 H 0.0988 0.5620 0.3375 0.078 Uiso 1 1 calc R
C9 C 0.0000 0.5422(4) 0.2500 0.0536(16) Uani 1 2 d S
N4 N 0.0987(7) 0.9039(3) 0.3810(2) 0.0805(13) Uani 1 1 d .
C3 C 0.0752(6) 0.2584(3) 0.1409(2) 0.0503(10) Uani 1 1 d .
C7 C 0.0437(6) 0.4005(3) 0.1973(2) 0.0530(11) Uani 1 1 d .
H7 H 0.0767 0.4300 0.1611 0.064 Uiso 1 1 calc R
C6 C 0.0392(6) 0.3112(3) 0.1975(2) 0.0519(11) Uani 1 1 d .
C2 C 0.1189(8) 0.2957(3) 0.0841(2) 0.0679(14) Uani 1 1 d .
H2 H 0.1308 0.3556 0.0805 0.081 Uiso 1 1 calc R
C12 C 0.0511(7) 0.8939(3) 0.3306(2) 0.0529(11) Uani 1 1 d .
N3 N 0.0000 0.7242(3) 0.2500 0.0581(14) Uani 1 2 d S
C11 C 0.0571(7) 0.6782(3) 0.2991(2) 0.0622(13) Uani 1 1 d .
H11 H 0.0987 0.7084 0.3340 0.075 Uiso 1 1 calc R
C4 C 0.0645(8) 0.1693(3) 0.1423(2) 0.0724(15) Uani 1 1 d .
H4 H 0.0353 0.1407 0.1792 0.087 Uiso 1 1 calc R
C13 C 0.4316(8) 0.9841(3) 0.4909(2) 0.0683(15) Uani 1 1 d .
C1 C 0.1445(9) 0.2433(4) 0.0330(2) 0.0749(16) Uani 1 1 d .
H1 H 0.1697 0.2699 -0.0050 0.090 Uiso 1 1 calc R
C5 C 0.0970(9) 0.1228(3) 0.0893(3) 0.0777(16) Uani 1 1 d .
H5 H 0.0918 0.0626 0.0920 0.093 Uiso 1 1 calc R
N1 N 0.1355(7) 0.1578(3) 0.03432(18) 0.0654(11) 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'
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
C12 Cu1 C12 149.5(3) . 3
C12 Cu1 N3 105.27(15) . .
C12 Cu1 N3 105.27(15) 3 .
C13 Cu2 N4 134.1(2) . .
C13 Cu2 N1 104.4(2) . 7_566
N4 Cu2 N1 121.11(18) . 7_566
C6 N2 C6 118.7(5) . 3
C7 C8 C7 117.7(6) 3 .
C7 C8 C9 121.1(3) 3 .
C7 C8 C9 121.1(3) . .
C11 C10 C9 119.8(5) . .
C11 C10 H10 120.1 . .
C9 C10 H10 120.1 . .
C10 C9 C10 115.9(6) . 3
C10 C9 C8 122.1(3) . .
C10 C9 C8 122.1(3) 3 .
C12 N4 Cu2 171.4(5) . .
C4 C3 C2 116.4(4) . .
C4 C3 C6 121.3(4) . .
C2 C3 C6 122.3(4) . .
C8 C7 C6 120.7(5) . .
C8 C7 H7 119.7 . .
C6 C7 H7 119.7 . .
N2 C6 C7 121.1(4) . .
N2 C6 C3 116.1(4) . .
C7 C6 C3 122.8(4) . .
C1 C2 C3 119.4(5) . .
C1 C2 H2 120.3 . .
C3 C2 H2 120.3 . .
N4 C12 Cu1 170.9(5) . .
C11 N3 C11 115.6(6) 3 .
C11 N3 Cu1 122.2(3) 3 .
C11 N3 Cu1 122.2(3) . .
N3 C11 C10 124.4(5) . .
N3 C11 H11 117.8 . .
C10 C11 H11 117.8 . .
C5 C4 C3 119.8(5) . .
C5 C4 H4 120.1 . .
C3 C4 H4 120.1 . .
C13 C13 Cu2 173.3(7) 5_676 .
N1 C1 C2 124.2(5) . .
N1 C1 H1 117.9 . .
C2 C1 H1 117.9 . .
N1 C5 C4 124.4(5) . .
N1 C5 H5 117.8 . .
C4 C5 H5 117.8 . .
C1 N1 C5 115.7(4) . .
C1 N1 Cu2 122.6(4) . 7_565
C5 N1 Cu2 121.0(3) . 7_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 C12 1.836(5) .
Cu1 C12 1.836(5) 3
Cu1 N3 2.128(5) .
Cu2 C13 1.901(5) .
Cu2 N4 1.907(5) .
Cu2 N1 2.048(4) 7_566
N2 C6 1.351(5) .
N2 C6 1.351(5) 3
C8 C7 1.370(5) 3
C8 C7 1.370(5) .
C8 C9 1.473(8) .
C10 C11 1.356(7) .
C10 C9 1.391(6) .
C10 H10 0.9300 .
C9 C10 1.391(6) 3
N4 C12 1.144(6) .
C3 C4 1.374(6) .
C3 C2 1.385(6) .
C3 C6 1.485(6) .
C7 C6 1.377(7) .
C7 H7 0.9300 .
C2 C1 1.376(6) .
C2 H2 0.9300 .
N3 C11 1.331(5) 3
N3 C11 1.331(5) .
C11 H11 0.9300 .
C4 C5 1.365(7) .
C4 H4 0.9300 .
C13 C13 1.127(10) 5_676
C1 N1 1.318(6) .
C1 H1 0.9300 .
C5 N1 1.328(6) .
C5 H5 0.9300 .
N1 Cu2 2.048(4) 7_565
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_4
C11 C10 C9 C10 -0.4(3) . 3
C11 C10 C9 C8 179.6(4) . .
C7 C8 C9 C10 34.6(3) 3 .
C7 C8 C9 C10 -145.4(3) . .
C7 C8 C9 C10 -145.4(3) 3 3
C7 C8 C9 C10 34.6(3) . 3
C13 Cu2 N4 C12 49(3) . .
N1 Cu2 N4 C12 -123(3) 7_566 .
C7 C8 C7 C6 1.4(3) 3 .
C9 C8 C7 C6 -178.6(3) . .
C6 N2 C6 C7 1.4(3) 3 .
C6 N2 C6 C3 -178.2(4) 3 .
C8 C7 C6 N2 -2.9(6) . .
C8 C7 C6 C3 176.8(3) . .
C4 C3 C6 N2 1.4(6) . .
C2 C3 C6 N2 -179.4(4) . .
C4 C3 C6 C7 -178.3(4) . .
C2 C3 C6 C7 1.0(7) . .
C4 C3 C2 C1 1.4(8) . .
C6 C3 C2 C1 -177.9(5) . .
Cu2 N4 C12 Cu1 48(5) . .
C12 Cu1 C12 N4 -145(3) 3 .
N3 Cu1 C12 N4 35(3) . .
C12 Cu1 N3 C11 171.1(3) . 3
C12 Cu1 N3 C11 -8.9(3) 3 3
C12 Cu1 N3 C11 -8.9(3) . .
C12 Cu1 N3 C11 171.1(3) 3 .
C11 N3 C11 C10 -0.4(4) 3 .
Cu1 N3 C11 C10 179.6(4) . .
C9 C10 C11 N3 0.8(8) . .
C2 C3 C4 C5 0.2(8) . .
C6 C3 C4 C5 179.5(5) . .
N4 Cu2 C13 C13 -106(6) . 5_676
N1 Cu2 C13 C13 67(6) 7_566 5_676
C3 C2 C1 N1 -1.9(9) . .
C3 C4 C5 N1 -1.5(9) . .
C2 C1 N1 C5 0.7(9) . .
C2 C1 N1 Cu2 -170.0(4) . 7_565
C4 C5 N1 C1 1.0(9) . .
C4 C5 N1 Cu2 171.9(5) . 7_565
