#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:08:33 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180467 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/36/7213656.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_7213656
loop_
_publ_author_name
'Wang, Shuai-Hua'
'Zheng, Fa-Kun'
'Wu, Mei-Feng'
'Liu, Zhi-Fa'
'Chen, Jun'
'Xiao, Yu'
'Li, Rong'
'Guo, Guo-Cong'
_publ_section_title
;
 Assembly of Co(ii)/Cu(ii)--azido polynuclear polymers: structural
 diversity and magnetic behavior
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              2009
_journal_paper_doi               10.1039/c3ce42130a
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         '[Cu6(N3)14(4-CV)2]n'
_chemical_formula_sum            'C36 H28 Cu6 N48'
_chemical_formula_weight         1514.30
_chemical_melting_point          ?
_chemical_name_common            '[Cu6(N3)14(4-CV)2]n'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 97.547(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.6131(9)
_cell_length_b                   13.4894(13)
_cell_length_c                   22.967(3)
_cell_measurement_reflns_used    7413
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5554
_cell_measurement_theta_min      2.3409
_cell_volume                     2645.3(5)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0928
_diffrn_reflns_av_sigmaI/netI    0.0777
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            19773
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.44
_exptl_absorpt_coefficient_mu    2.454
_exptl_absorpt_correction_T_max  0.885
_exptl_absorpt_correction_T_min  0.709
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sphere (Rigaku CrystalClear)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.901
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1508
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.621
_refine_diff_density_min         -0.648
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         4927
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0774
_refine_ls_R_factor_gt           0.0637
_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)+(0.0876P)²+4.3685P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1589
_refine_ls_wR_factor_ref         0.1685
_reflns_number_gt                4308
_reflns_number_total             4927
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce42130a.txt
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not
given.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/current/RSC/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_sg_symbol_H-M      P2(1)/n
_cod_database_code               7213656
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.36318(6) 0.59591(4) 0.00932(2) 0.01897(13) Uani 1 1 d .
Cu2 Cu 0.50240(6) 0.81859(4) -0.00367(2) 0.01928(13) Uani 1 1 d .
Cu3 Cu 0.25244(6) 0.37737(4) -0.00595(2) 0.02013(13) Uani 1 1 d .
N1 N -0.9168(5) 1.3293(3) 0.2208(2) 0.0479(13) Uani 1 1 d .
N2 N -0.2081(4) 0.9773(3) 0.23971(15) 0.0214(9) Uani 1 1 d .
N3 N 0.3359(4) 0.8680(2) 0.04623(16) 0.0195(8) Uani 1 1 d .
N4 N 0.6757(4) 0.7467(3) -0.04160(16) 0.0243(9) Uani 1 1 d U
N5 N 0.7761(4) 0.7968(3) -0.06075(15) 0.0249(9) Uani 1 1 d U
N6 N 0.8686(5) 0.8422(3) -0.07991(17) 0.0311(10) Uani 1 1 d .
N7 N 0.3465(4) 0.7167(3) -0.04030(15) 0.0211(9) Uani 1 1 d .
N8 N 0.3015(4) 0.7168(3) -0.09292(16) 0.0258(9) Uani 1 1 d .
N9 N 0.2555(6) 0.7185(3) -0.14165(18) 0.0493(13) Uani 1 1 d .
N10 N 0.6619(4) 0.9123(3) 0.03306(17) 0.0257(9) Uani 1 1 d .
N11 N 0.6366(4) 0.9893(3) 0.05676(16) 0.0238(9) Uani 1 1 d .
N12 N 0.6162(5) 1.0631(3) 0.08081(16) 0.0292(10) Uani 1 1 d .
N13 N 0.5418(4) 0.6640(3) 0.05885(16) 0.0234(9) Uani 1 1 d .
N14 N 0.5578(4) 0.6771(2) 0.11049(16) 0.0205(9) Uani 1 1 d .
N15 N 0.5767(5) 0.6942(3) 0.15966(17) 0.0346(11) Uani 1 1 d .
N16 N 0.1780(4) 0.6472(3) 0.06945(16) 0.0260(9) Uani 1 1 d .
N17 N 0.0450(4) 0.6662(2) 0.06248(15) 0.0220(9) Uani 1 1 d .
N18 N -0.0884(4) 0.6904(3) 0.05973(17) 0.0261(9) Uani 1 1 d .
N19 N 0.4007(4) 0.4627(2) 0.04837(15) 0.0194(8) Uani 1 1 d .
N20 N 0.4143(4) 0.4542(3) 0.10131(17) 0.0256(9) Uani 1 1 d .
N21 N 0.4302(6) 0.4464(3) 0.15100(18) 0.0439(13) Uani 1 1 d .
N22 N 0.2115(4) 0.5141(3) -0.04600(15) 0.0209(9) Uani 1 1 d .
N23 N 0.0818(4) 0.5503(3) -0.05769(15) 0.0223(9) Uani 1 1 d .
N24 N -0.0401(4) 0.5846(3) -0.06994(17) 0.0276(10) Uani 1 1 d .
C1 C -0.8126(6) 1.2753(4) 0.2275(2) 0.0368(13) Uani 1 1 d .
C2 C -0.6851(5) 1.2048(3) 0.2404(2) 0.0283(12) Uani 1 1 d .
C3 C -0.5726(6) 1.1964(4) 0.2036(2) 0.0309(12) Uani 1 1 d .
H3A H -0.5777 1.2357 0.1701 0.037 Uiso 1 1 calc R
C4 C -0.6813(6) 1.1454(4) 0.2892(2) 0.0343(13) Uani 1 1 d .
H4A H -0.7595 1.1505 0.3134 0.041 Uiso 1 1 calc R
C5 C -0.5597(6) 1.0776(4) 0.3022(2) 0.0314(12) Uani 1 1 d .
H5A H -0.5570 1.0371 0.3351 0.038 Uiso 1 1 calc R
C6 C -0.4510(6) 1.1290(3) 0.2166(2) 0.0289(12) Uani 1 1 d .
H6A H -0.3748 1.1234 0.1916 0.035 Uiso 1 1 calc R
C7 C -0.4419(5) 1.0701(3) 0.26626(18) 0.0236(11) Uani 1 1 d .
C8 C -0.3103(5) 0.9981(3) 0.28581(18) 0.0223(10) Uani 1 1 d .
H8A H -0.2465 1.0249 0.3201 0.027 Uiso 1 1 calc R
H8B H -0.3550 0.9362 0.2972 0.027 Uiso 1 1 calc R
C9 C -0.2254(5) 0.8932(3) 0.20784(19) 0.0240(11) Uani 1 1 d .
H9A H -0.3035 0.8483 0.2139 0.029 Uiso 1 1 calc R
C10 C -0.0969(5) 1.0447(3) 0.2305(2) 0.0287(11) Uani 1 1 d .
H10A H -0.0884 1.1034 0.2520 0.034 Uiso 1 1 calc R
C11 C 0.0026(6) 1.0270(4) 0.1900(2) 0.0325(12) Uani 1 1 d .
H11A H 0.0786 1.0736 0.1841 0.039 Uiso 1 1 calc R
C12 C -0.1273(5) 0.8735(3) 0.1660(2) 0.0267(11) Uani 1 1 d .
H12A H -0.1408 0.8158 0.1437 0.032 Uiso 1 1 calc R
C13 C -0.0090(5) 0.9395(3) 0.15744(18) 0.0235(11) Uani 1 1 d .
C14 C 0.1085(5) 0.9175(3) 0.11710(19) 0.0220(10) Uani 1 1 d .
C15 C 0.0679(5) 0.8981(3) 0.0581(2) 0.0221(10) Uani 1 1 d .
H15A H -0.0361 0.9015 0.0412 0.027 Uiso 1 1 calc R
C16 C 0.2665(5) 0.9143(3) 0.14004(19) 0.0230(11) Uani 1 1 d .
H16A H 0.2979 0.9285 0.1794 0.028 Uiso 1 1 calc R
C17 C 0.3755(5) 0.8898(3) 0.10367(19) 0.0217(10) Uani 1 1 d .
H17A H 0.4807 0.8881 0.1193 0.026 Uiso 1 1 calc R
C18 C 0.1848(5) 0.8733(3) 0.02442(18) 0.0208(10) Uani 1 1 d .
H18A H 0.1564 0.8598 -0.0153 0.025 Uiso 1 1 calc R
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
N7 Cu1 N13 86.68(14) . .
N7 Cu1 N19 169.66(15) . .
N13 Cu1 N19 95.14(14) . .
N7 Cu1 N22 95.45(14) . .
N13 Cu1 N22 170.43(15) . .
N19 Cu1 N22 81.14(13) . .
N7 Cu1 N16 95.31(14) . .
N13 Cu1 N16 93.49(14) . .
N19 Cu1 N16 94.74(14) . .
N22 Cu1 N16 95.59(14) . .
N10 Cu2 N7 177.08(14) . .
N10 Cu2 N3 92.94(14) . .
N7 Cu2 N3 88.78(14) . .
N10 Cu2 N4 88.85(15) . .
N7 Cu2 N4 89.00(14) . .
N3 Cu2 N4 168.64(14) . .
N18 Cu3 N19 172.26(14) 3_565 .
N18 Cu3 N4 95.52(14) 3_565 3_665
N19 Cu3 N4 90.82(13) . 3_665
N18 Cu3 N22 93.94(14) 3_565 .
N19 Cu3 N22 79.85(13) . .
N4 Cu3 N22 170.47(13) 3_665 .
N18 Cu3 N13 95.34(14) 3_565 3_665
N19 Cu3 N13 89.78(13) . 3_665
N4 Cu3 N13 83.45(14) 3_665 3_665
N22 Cu3 N13 94.48(13) . 3_665
C9 N2 C10 120.6(4) . .
C9 N2 C8 120.7(4) . .
C10 N2 C8 118.6(4) . .
C18 N3 C17 117.6(4) . .
C18 N3 Cu2 121.6(3) . .
C17 N3 Cu2 120.6(3) . .
N5 N4 Cu3 117.7(3) . 3_665
N5 N4 Cu2 118.5(3) . .
Cu3 N4 Cu2 110.05(17) 3_665 .
N6 N5 N4 178.3(4) . .
N8 N7 Cu1 124.1(3) . .
N8 N7 Cu2 121.2(3) . .
Cu1 N7 Cu2 108.96(15) . .
N9 N8 N7 177.9(5) . .
N11 N10 Cu2 126.0(3) . .
N12 N11 N10 178.0(4) . .
N14 N13 Cu1 127.8(3) . .
N14 N13 Cu3 123.8(3) . 3_665
Cu1 N13 Cu3 99.92(15) . 3_665
N15 N14 N13 176.5(4) . .
N17 N16 Cu1 135.7(3) . .
N16 N17 N18 174.2(4) . .
N17 N18 Cu3 120.8(3) . 3_565
N20 N19 Cu1 121.3(3) . .
N20 N19 Cu3 122.4(3) . .
Cu1 N19 Cu3 100.47(14) . .
N21 N20 N19 178.7(5) . .
N23 N22 Cu1 114.7(3) . .
N23 N22 Cu3 123.6(3) . .
Cu1 N22 Cu3 98.53(14) . .
N24 N23 N22 178.6(4) . .
N1 C1 C2 175.4(6) . .
C3 C2 C4 120.8(4) . .
C3 C2 C1 120.2(4) . .
C4 C2 C1 118.9(5) . .
C2 C3 C6 119.6(4) . .
C2 C4 C5 119.6(5) . .
C4 C5 C7 120.4(4) . .
C7 C6 C3 120.9(5) . .
C6 C7 C5 118.7(4) . .
C6 C7 C8 124.9(4) . .
C5 C7 C8 116.4(4) . .
N2 C8 C7 113.5(3) . .
N2 C9 C12 120.3(4) . .
N2 C10 C11 120.4(4) . .
C10 C11 C13 120.5(4) . .
C9 C12 C13 120.1(4) . .
C12 C13 C11 118.0(4) . .
C12 C13 C14 122.1(4) . .
C11 C13 C14 119.8(4) . .
C15 C14 C16 118.3(4) . .
C15 C14 C13 123.0(4) . .
C16 C14 C13 118.7(4) . .
C14 C15 C18 119.0(4) . .
C17 C16 C14 119.2(4) . .
N3 C17 C16 122.7(4) . .
N3 C18 C15 123.2(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N7 1.982(4) .
Cu1 N13 2.011(3) .
Cu1 N19 2.015(3) .
Cu1 N22 2.025(3) .
Cu1 N16 2.347(4) .
Cu2 N10 1.973(4) .
Cu2 N7 2.026(3) .
Cu2 N3 2.060(4) .
Cu2 N4 2.067(4) .
Cu3 N18 1.975(4) 3_565
Cu3 N19 2.023(3) .
Cu3 N4 2.049(3) 3_665
Cu3 N22 2.071(3) .
Cu3 N13 2.344(4) 3_665
N1 C1 1.151(7) .
N2 C9 1.347(6) .
N2 C10 1.357(6) .
N2 C8 1.490(6) .
N3 C18 1.334(5) .
N3 C17 1.351(5) .
N4 N5 1.223(5) .
N4 Cu3 2.049(3) 3_665
N5 N6 1.138(5) .
N7 N8 1.220(5) .
N8 N9 1.137(5) .
N10 N11 1.206(5) .
N11 N12 1.163(5) .
N13 N14 1.189(5) .
N13 Cu3 2.344(4) 3_665
N14 N15 1.143(5) .
N16 N17 1.165(5) .
N17 N18 1.188(5) .
N18 Cu3 1.975(4) 3_565
N19 N20 1.211(5) .
N20 N21 1.136(5) .
N22 N23 1.216(5) .
N23 N24 1.148(5) .
C1 C2 1.454(7) .
C2 C3 1.372(7) .
C2 C4 1.374(7) .
C3 C6 1.389(7) .
C4 C5 1.394(7) .
C5 C7 1.394(7) .
C6 C7 1.383(6) .
C7 C8 1.516(6) .
C9 C12 1.386(7) .
C10 C11 1.367(7) .
C11 C13 1.393(6) .
C12 C13 1.387(6) .
C13 C14 1.489(6) .
C14 C15 1.379(6) .
C14 C16 1.394(6) .
C15 C18 1.389(6) .
C16 C17 1.376(6) .
