#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:28:50 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179921 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/16/7021600.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_7021600
loop_
_publ_author_name
'Chakraborty, Anindita'
'Srinivasa Rao, Lingampalli'
'Manna, Arun Kumar'
'Pati, Swapan K.'
'Ribas, Joan'
'Maji, Tapas Kumar'
_publ_section_title
;
 Discrete dinuclear complex to extended 2D compound in a Cu-azido system
 by controlling coligand stoichiometry: synthesis and magneto-structural
 correlations.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10707
_journal_page_last               10714
_journal_paper_doi               10.1039/c3dt32526a
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C4 H12 Cu3 N20'
_chemical_formula_sum            'C4 H12 Cu3 N20'
_chemical_formula_weight         530.96
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.612(2)
_cell_angle_beta                 106.749(2)
_cell_angle_gamma                111.4310(10)
_cell_formula_units_Z            2
_cell_length_a                   8.5602(2)
_cell_length_b                   10.6248(3)
_cell_length_c                   11.4803(5)
_cell_measurement_reflns_used    9919
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.7
_cell_measurement_theta_min      2.0
_cell_volume                     860.07(5)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker,2000)'
_computing_data_reduction        'SAINT (Bruker,2000)'
_computing_molecular_graphics    'Mercury 1.4.1'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR-92 (Altomare et al. 1994)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0415
_diffrn_reflns_av_sigmaI/netI    0.0504
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9919
_diffrn_reflns_theta_full        25.71
_diffrn_reflns_theta_max         25.71
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    3.717
_exptl_absorpt_correction_T_max  0.9294
_exptl_absorpt_correction_T_min  0.8077
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    2.050
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             526
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         3.034
_refine_diff_density_min         -1.107
_refine_diff_density_rms         0.425
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3264
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0862
_refine_ls_R_factor_gt           0.0624
_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)+(0.1489P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1830
_refine_ls_wR_factor_ref         0.2090
_reflns_number_gt                2460
_reflns_number_total             3264
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c3dt32526a.txt
_cod_data_source_block           compound2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7021600
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -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 1.13289(11) 0.42120(10) 0.07524(8) 0.0263(3) Uani 1 1 d .
Cu2 Cu 1.25450(12) 0.58901(10) -0.09602(9) 0.0282(3) Uani 1 1 d .
Cu3 Cu 1.01278(12) 0.31217(10) 0.29174(9) 0.0290(3) Uani 1 1 d .
N1 N 1.0397(9) 0.4177(7) -0.1072(6) 0.0289(14) Uani 1 1 d .
N10 N 1.2187(9) 0.4623(8) 0.2678(7) 0.0377(16) Uani 1 1 d .
N4 N 1.3550(9) 0.5903(8) 0.0861(7) 0.0349(15) Uani 1 1 d .
N13 N 1.4796(10) 0.7349(9) -0.0865(9) 0.050(2) Uani 1 1 d .
N8 N 0.8291(9) 0.1454(7) -0.0323(7) 0.0314(14) Uani 1 1 d .
N20 N 0.8207(10) 0.1432(8) 0.3109(7) 0.0362(15) Uani 1 1 d .
N14 N 1.6262(9) 0.7422(7) -0.0555(7) 0.0330(15) Uani 1 1 d .
N7 N 0.8958(8) 0.2651(7) 0.0547(6) 0.0280(14) Uani 1 1 d .
C1 C 1.0581(14) 0.0629(11) 0.3260(10) 0.051(2) Uani 1 1 d .
H1A H 1.1467 0.0448 0.3848 0.062 Uiso 1 1 calc R
H1B H 0.9894 -0.0201 0.2425 0.062 Uiso 1 1 calc R
N5 N 1.5120(9) 0.6247(8) 0.1515(7) 0.0362(15) Uani 1 1 d .
C2 C 0.9288(13) 0.0845(10) 0.3850(9) 0.044(2) Uani 1 1 d .
H2A H 0.8459 -0.0082 0.3826 0.053 Uiso 1 1 calc R
H2B H 0.9993 0.1519 0.4762 0.053 Uiso 1 1 calc R
N17 N 1.1523(9) 0.5088(7) -0.3722(6) 0.0335(15) Uani 1 1 d .
N19 N 1.1544(9) 0.1994(8) 0.3064(7) 0.0384(16) Uani 1 1 d .
H19A H 1.1730 0.1760 0.2327 0.046 Uiso 1 1 calc R
H19B H 1.2655 0.2562 0.3746 0.046 Uiso 1 1 calc R
N11 N 1.3539(9) 0.5663(8) 0.3569(7) 0.0378(16) Uani 1 1 d .
N2 N 0.9349(10) 0.3107(8) -0.2088(7) 0.0370(16) Uani 1 1 d .
N16 N 1.1199(9) 0.5652(7) -0.2838(6) 0.0301(14) Uani 1 1 d .
N3 N 0.8352(15) 0.2136(9) -0.3042(8) 0.076(3) Uani 1 1 d .
C3 C 0.6864(12) 0.0310(9) 0.1781(9) 0.045(2) Uani 1 1 d .
H3A H 0.6176 0.0710 0.1315 0.068 Uiso 1 1 calc R
H3B H 0.6036 -0.0527 0.1864 0.068 Uiso 1 1 calc R
H3C H 0.7512 0.0022 0.1304 0.068 Uiso 1 1 calc R
N9 N 0.7652(12) 0.0326(9) -0.1140(9) 0.059(2) Uani 1 1 d .
N15 N 1.7760(12) 0.7617(10) -0.0231(11) 0.065(3) Uani 1 1 d .
N18 N 1.1847(12) 0.4576(9) -0.4553(8) 0.053(2) Uani 1 1 d .
C4 C 0.7127(14) 0.1810(11) 0.3811(10) 0.052(2) Uani 1 1 d .
H4A H 0.6418 0.2188 0.3332 0.077 Uiso 1 1 calc R
H4B H 0.7954 0.2537 0.4678 0.077 Uiso 1 1 calc R
H4C H 0.6314 0.0949 0.3874 0.077 Uiso 1 1 calc R
N12 N 1.4820(12) 0.6636(11) 0.4408(9) 0.071(3) Uani 1 1 d .
N6 N 1.6609(11) 0.6604(13) 0.2149(10) 0.074(3) 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
N10 Cu1 N1 167.9(3) . .
N10 Cu1 N7 86.2(3) . .
N1 Cu1 N7 96.2(3) . .
N10 Cu1 N4 97.3(3) . .
N1 Cu1 N4 79.1(3) . .
N7 Cu1 N4 173.1(2) . .
N10 Cu1 N15 96.1(3) . 2_865
N1 Cu1 N15 95.8(3) . 2_865
N7 Cu1 N15 87.9(3) . 2_865
N4 Cu1 N15 97.6(3) . 2_865
N13 Cu2 N1 171.2(3) . .
N13 Cu2 N4 98.0(3) . .
N1 Cu2 N4 79.4(3) . .
N13 Cu2 N16 89.9(3) . .
N1 Cu2 N16 92.8(3) . .
N4 Cu2 N16 172.1(3) . .
N13 Cu2 N7 100.2(3) . 2_765
N1 Cu2 N7 88.5(2) . 2_765
N4 Cu2 N7 98.1(3) . 2_765
N16 Cu2 N7 80.9(2) . 2_765
N19 Cu3 N16 177.3(3) . 2_765
N19 Cu3 N10 88.4(3) . .
N16 Cu3 N10 90.0(3) 2_765 .
N19 Cu3 N20 84.3(3) . .
N16 Cu3 N20 97.4(3) 2_765 .
N10 Cu3 N20 172.4(3) . .
N19 Cu3 N7 102.2(2) . .
N16 Cu3 N7 79.5(2) 2_765 .
N10 Cu3 N7 74.0(2) . .
N20 Cu3 N7 105.6(3) . .
N2 N1 Cu1 127.3(5) . .
N2 N1 Cu2 122.8(5) . .
Cu1 N1 Cu2 101.4(3) . .
N11 N10 Cu1 127.8(6) . .
N11 N10 Cu3 124.5(6) . .
Cu1 N10 Cu3 107.0(3) . .
N5 N4 Cu2 126.5(6) . .
N5 N4 Cu1 124.6(5) . .
Cu2 N4 Cu1 100.1(3) . .
N14 N13 Cu2 129.6(6) . .
N9 N8 N7 179.5(8) . .
C2 N20 C3 110.6(7) . .
C2 N20 C4 109.1(7) . .
C3 N20 C4 107.1(7) . .
C2 N20 Cu3 104.4(5) . .
C3 N20 Cu3 109.0(5) . .
C4 N20 Cu3 116.7(5) . .
N15 N14 N13 174.2(9) . .
N8 N7 Cu1 117.7(5) . .
N8 N7 Cu2 127.4(5) . 2_765
Cu1 N7 Cu2 99.1(3) . 2_765
N8 N7 Cu3 124.2(5) . .
Cu1 N7 Cu3 92.6(2) . .
Cu2 N7 Cu3 87.4(2) 2_765 .
N19 C1 C2 107.2(7) . .
N6 N5 N4 178.4(11) . .
N20 C2 C1 110.4(7) . .
N18 N17 N16 179.0(9) . .
C1 N19 Cu3 112.6(5) . .
N12 N11 N10 179.4(10) . .
N3 N2 N1 178.1(9) . .
N17 N16 Cu3 125.3(5) . 2_765
N17 N16 Cu2 120.9(5) . .
Cu3 N16 Cu2 112.0(3) 2_765 .
N14 N15 Cu1 125.2(7) . 2_865
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N10 1.999(7) .
Cu1 N1 2.000(6) .
Cu1 N7 2.001(6) .
Cu1 N4 2.030(6) .
Cu1 N15 2.360(8) 2_865
Cu2 N13 1.935(7) .
Cu2 N1 2.005(6) .
Cu2 N4 2.013(7) .
Cu2 N16 2.034(6) .
Cu2 N7 2.397(6) 2_765
Cu3 N19 1.993(7) .
Cu3 N16 2.019(6) 2_765
Cu3 N10 2.039(7) .
Cu3 N20 2.052(7) .
Cu3 N7 2.467(6) .
N1 N2 1.219(10) .
N10 N11 1.207(10) .
N4 N5 1.197(9) .
N13 N14 1.169(9) .
N8 N9 1.145(10) .
N8 N7 1.219(9) .
N20 C2 1.478(10) .
N20 C3 1.483(11) .
N20 C4 1.487(11) .
N14 N15 1.149(10) .
N7 Cu2 2.397(6) 2_765
C1 N19 1.490(12) .
C1 C2 1.509(13) .
N5 N6 1.131(10) .
N17 N18 1.141(10) .
N17 N16 1.209(9) .
N11 N12 1.137(11) .
N2 N3 1.131(10) .
N16 Cu3 2.019(6) 2_765
N15 Cu1 2.360(8) 2_865
