#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:07:06 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179880 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/76/7017663.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_7017663
loop_
_publ_author_name
'Mukherjee, Sandip'
'Patil, Yogesh P.'
'Mukherjee, Partha Sarathi'
_publ_section_title
;
 Cu(II)-azide polymers with various molar equivalents of blocking diamine
 ligands: synthesis, structures, magnetic properties with DFT studies.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              54
_journal_page_last               64
_journal_paper_doi               10.1039/c1dt11312g
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C6 H14 Cu2 N14'
_chemical_formula_sum            'C6 H14 Cu2 N14'
_chemical_formula_weight         409.39
_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                 101.113(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.0267(15)
_cell_length_b                   20.857(5)
_cell_length_c                   9.927(2)
_cell_measurement_reflns_used    4391
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.7
_cell_measurement_theta_min      2.0
_cell_volume                     1427.6(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1999)'
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0784
_diffrn_reflns_av_sigmaI/netI    0.0423
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            52990
_diffrn_reflns_theta_full        30.72
_diffrn_reflns_theta_max         30.72
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    3.002
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5007
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.905
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.961
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         4391
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0919
_refine_ls_R_factor_gt           0.0546
_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)+(0.0368P)²+4.3747P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1078
_refine_ls_wR_factor_ref         0.1266
_reflns_number_gt                2992
_reflns_number_total             4391
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c1dt11312g.txt
_cod_data_source_block           complex1
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7017663
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 0.24663(8) 0.10852(2) 0.26242(5) 0.03433(14) Uani 1 1 d .
Cu2 Cu 0.29221(8) 0.00360(2) 0.04774(5) 0.03439(14) Uani 1 1 d .
N1 N 0.3614(6) 0.19365(17) 0.3360(4) 0.0416(9) Uani 1 1 d .
N2 N 0.1733(6) 0.11095(17) 0.4462(4) 0.0430(9) Uani 1 1 d .
H2 H 0.0836 0.0799 0.4505 0.052 Uiso 1 1 calc R
N3 N 0.3378(6) 0.09917(16) 0.0854(4) 0.0395(8) Uani 1 1 d .
N4 N 0.3308(6) 0.13669(18) -0.0081(4) 0.0435(9) Uani 1 1 d .
N5 N 0.3287(9) 0.1717(2) -0.0969(5) 0.0720(15) Uani 1 1 d .
N6 N 0.2162(6) 0.01459(17) 0.2300(4) 0.0460(10) Uani 1 1 d .
N7 N 0.1482(5) -0.02707(17) 0.2893(4) 0.0386(8) Uani 1 1 d .
N8 N 0.0860(7) -0.0671(2) 0.3427(5) 0.0630(13) Uani 1 1 d .
N9 N 0.3568(6) 0.01213(17) -0.1333(4) 0.0396(8) Uani 1 1 d .
N10 N 0.2986(5) -0.02028(18) -0.2316(4) 0.0385(8) Uani 1 1 d .
N11 N 0.2472(8) -0.0495(2) -0.3297(5) 0.0666(14) Uani 1 1 d .
N12 N 0.2021(8) -0.0850(2) 0.0391(4) 0.0624(13) Uani 1 1 d .
N13 N 0.1283(6) -0.11689(17) -0.0534(4) 0.0396(8) Uani 1 1 d .
N14 N 0.0550(7) -0.1512(2) -0.1400(5) 0.0544(11) Uani 1 1 d .
C1 C 0.5264(7) 0.1797(3) 0.4478(6) 0.0523(12) Uani 1 1 d .
H1A H 0.6007 0.2188 0.4695 0.063 Uiso 1 1 calc R
H1B H 0.6097 0.1489 0.4145 0.063 Uiso 1 1 calc R
C2 C 0.4774(9) 0.1544(3) 0.5764(6) 0.0638(15) Uani 1 1 d .
H2A H 0.5959 0.1413 0.6374 0.077 Uiso 1 1 calc R
H2B H 0.4194 0.1884 0.6215 0.077 Uiso 1 1 calc R
C3 C 0.3434(9) 0.0997(3) 0.5536(6) 0.0615(15) Uani 1 1 d .
H3A H 0.4122 0.0625 0.5290 0.074 Uiso 1 1 calc R
H3B H 0.3008 0.0900 0.6386 0.074 Uiso 1 1 calc R
C4 C 0.0860(7) 0.1740(2) 0.4586(5) 0.0506(12) Uani 1 1 d .
H4A H 0.0894 0.1838 0.5545 0.061 Uiso 1 1 calc R
H4B H -0.0484 0.1738 0.4112 0.061 Uiso 1 1 calc R
C5 C 0.2017(8) 0.2259(2) 0.3942(6) 0.0608(15) Uani 1 1 d .
H5A H 0.1152 0.2485 0.3218 0.073 Uiso 1 1 calc R
H5B H 0.2574 0.2567 0.4638 0.073 Uiso 1 1 calc R
C6 C 0.4231(11) 0.2358(3) 0.2334(6) 0.078(2) Uani 1 1 d .
H6A H 0.3142 0.2447 0.1613 0.117 Uiso 1 1 calc R
H6B H 0.5226 0.2148 0.1956 0.117 Uiso 1 1 calc R
H6C H 0.4727 0.2752 0.2764 0.117 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_3
N2 Cu1 N6 97.73(15) .
N2 Cu1 N3 174.40(16) .
N6 Cu1 N3 78.70(14) .
N2 Cu1 N1 78.61(15) .
N6 Cu1 N1 160.63(18) .
N3 Cu1 N1 103.32(15) .
N2 Cu1 N14 95.48(17) 3
N6 Cu1 N14 103.05(17) 3
N3 Cu1 N14 89.56(16) 3
N1 Cu1 N14 96.25(15) 3
N9 Cu2 N12 100.22(17) .
N9 Cu2 N6 167.99(15) .
N12 Cu2 N6 90.42(17) .
N9 Cu2 N3 91.36(14) .
N12 Cu2 N3 166.25(18) .
N6 Cu2 N3 77.40(14) .
N9 Cu2 N9 86.24(15) 3_655
N12 Cu2 N9 100.57(18) 3_655
N6 Cu2 N9 97.32(16) 3_655
N3 Cu2 N9 87.46(14) 3_655
C1 N1 C6 110.2(4) .
C1 N1 C5 109.5(4) .
C6 N1 C5 109.8(4) .
C1 N1 Cu1 107.4(3) .
C6 N1 Cu1 115.0(3) .
C5 N1 Cu1 104.7(3) .
C3 N2 C4 112.4(4) .
C3 N2 Cu1 110.2(3) .
C4 N2 Cu1 106.6(3) .
N4 N3 Cu1 129.9(3) .
N4 N3 Cu2 120.7(3) .
Cu1 N3 Cu2 101.03(15) .
N5 N4 N3 178.2(5) .
N7 N6 Cu1 132.4(3) .
N7 N6 Cu2 124.3(3) .
Cu1 N6 Cu2 102.72(16) .
N8 N7 N6 178.3(5) .
N10 N9 Cu2 126.8(3) .
N10 N9 Cu2 111.6(3) 3_655
Cu2 N9 Cu2 93.76(15) 3_655
N11 N10 N9 176.6(5) .
N13 N12 Cu2 131.7(4) .
N14 N13 N12 176.3(5) .
N13 N14 Cu1 111.7(3) 3
N1 C1 C2 116.1(4) .
C3 C2 C1 113.1(5) .
N2 C3 C2 113.5(4) .
N2 C4 C5 109.1(4) .
N1 C5 C4 109.4(4) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N2 1.990(4) .
Cu1 N6 1.990(3) .
Cu1 N3 1.992(3) .
Cu1 N1 2.027(4) .
Cu1 N14 2.401(4) 3
Cu2 N9 1.945(4) .
Cu2 N12 1.949(4) .
Cu2 N6 1.996(4) .
Cu2 N3 2.042(3) .
Cu2 N9 2.470(4) 3_655
N1 C1 1.472(6) .
N1 C6 1.472(6) .
N1 C5 1.514(7) .
N2 C3 1.459(7) .
N2 C4 1.467(6) .
N3 N4 1.208(5) .
N4 N5 1.142(5) .
N6 N7 1.199(5) .
N7 N8 1.121(5) .
N9 N10 1.192(5) .
N9 Cu2 2.470(4) 3_655
N10 N11 1.147(5) .
N12 N13 1.171(5) .
N13 N14 1.160(5) .
N14 Cu1 2.401(4) 3
C1 C2 1.481(8) .
C2 C3 1.469(8) .
C4 C5 1.562(8) .
