#------------------------------------------------------------------------------
#$Date: 2018-07-10 12:13:45 +0300 (Tue, 10 Jul 2018) $
#$Revision: 208944 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/76/7017666.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_7017666
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         'C4 H12 Cu N8'
_chemical_formula_sum            'C4 H12 Cu N8'
_chemical_formula_weight         235.78
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 109.974(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            20
_cell_length_a                   35.781(5)
_cell_length_b                   9.4505(13)
_cell_length_c                   15.367(2)
_cell_measurement_reflns_used    4990
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.4
_cell_measurement_theta_min      2.2
_cell_volume                     4883.8(12)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0833
_diffrn_reflns_av_sigmaI/netI    0.0690
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            25594
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    2.207
_exptl_absorpt_correction_T_max  0.6194
_exptl_absorpt_correction_T_min  0.5030
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             2420
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.412
_refine_diff_density_min         -0.383
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     294
_refine_ls_number_reflns         4990
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.1002
_refine_ls_R_factor_gt           0.0517
_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)+(0.0441P)²+1.3205P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0983
_refine_ls_wR_factor_ref         0.1176
_reflns_number_gt                3137
_reflns_number_total             4990
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c1dt11312g.txt
_cod_data_source_block           complex4
_cod_depositor_comments
;

2018-05-23
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C20 H60 Cu5 N40'
_cod_original_formula_weight         1178.78
_cod_original_formula_moiety         'C20 H60 Cu5 N40'
_cod_original_formula_units_Z            4
_cod_original_cell_volume        4883.7(12)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7017666
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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 0.705063(16) 0.71195(6) 0.51691(4) 0.03944(18) Uani 1 1 d .
Cu2 Cu 0.588503(16) 0.82507(6) 0.20547(4) 0.04194(19) Uani 1 1 d .
Cu3 Cu 0.5000 0.74304(9) 0.2500 0.0529(3) Uani 1 2 d S
N1 N 0.69758(11) 0.6602(4) 0.6382(2) 0.0415(10) Uani 1 1 d .
H1 H 0.6709 0.6533 0.6256 0.050 Uiso 1 1 calc R
N2 N 0.71948(11) 0.5048(4) 0.5138(2) 0.0423(10) Uani 1 1 d .
H2 H 0.7465 0.5007 0.5392 0.051 Uiso 1 1 calc R
N3 N 0.71828(11) 0.7543(4) 0.4032(3) 0.0426(10) Uani 1 1 d .
N4 N 0.69312(12) 0.7713(4) 0.3291(3) 0.0406(10) Uani 1 1 d .
N5 N 0.67010(14) 0.7875(5) 0.2565(3) 0.0697(14) Uani 1 1 d .
N6 N 0.68800(14) 0.9078(5) 0.5272(3) 0.0647(13) Uani 1 1 d .
N7 N 0.68475(12) 0.9931(5) 0.4689(3) 0.0517(11) Uani 1 1 d .
N8 N 0.68206(15) 1.0774(5) 0.4122(4) 0.0779(16) Uani 1 1 d .
N9 N 0.63157(14) 0.6358(6) 0.4361(3) 0.0790(16) Uani 1 1 d .
N10 N 0.61082(13) 0.7162(5) 0.3845(3) 0.0561(12) Uani 1 1 d .
N11 N 0.58905(15) 0.7967(5) 0.3345(3) 0.0725(15) Uani 1 1 d .
N12 N 0.58679(12) 0.8683(4) 0.0753(3) 0.0483(10) Uani 1 1 d .
H12 H 0.5608 0.8643 0.0380 0.058 Uiso 1 1 calc R
N13 N 0.60442(12) 1.0314(4) 0.2300(3) 0.0535(11) Uani 1 1 d .
H13 H 0.6305 1.0317 0.2665 0.064 Uiso 1 1 calc R
N14 N 0.57810(12) 0.6202(5) 0.1765(3) 0.0653(13) Uani 1 1 d .
N15 N 0.60283(13) 0.5348(5) 0.1832(3) 0.0568(12) Uani 1 1 d .
N16 N 0.62636(16) 0.4489(5) 0.1891(4) 0.0930(18) Uani 1 1 d .
N17 N 0.51418(12) 0.8761(5) 0.1681(3) 0.0530(11) Uani 1 1 d .
N18 N 0.49841(11) 0.9830(5) 0.1350(3) 0.0503(11) Uani 1 1 d .
N19 N 0.48451(14) 1.0880(6) 0.0999(4) 0.0849(17) Uani 1 1 d .
N20 N 0.50448(15) 0.5858(5) 0.3415(5) 0.098(2) Uani 1 1 d .
H20 H 0.4796 0.5755 0.3442 0.117 Uiso 1 1 calc R
C1 C 0.71374(15) 0.5181(5) 0.6650(3) 0.0531(14) Uani 1 1 d .
H1A H 0.7020 0.4762 0.7073 0.064 Uiso 1 1 calc R
H1B H 0.7423 0.5230 0.6959 0.064 Uiso 1 1 calc R
C2 C 0.70419(14) 0.4301(5) 0.5791(3) 0.0490(13) Uani 1 1 d .
H2A H 0.7166 0.3378 0.5939 0.059 Uiso 1 1 calc R
H2B H 0.6757 0.4170 0.5516 0.059 Uiso 1 1 calc R
C3 C 0.71232(16) 0.7618(6) 0.7153(3) 0.0637(16) Uani 1 1 d .
H3A H 0.7008 0.8531 0.6955 0.096 Uiso 1 1 calc R
H3B H 0.7408 0.7683 0.7339 0.096 Uiso 1 1 calc R
H3C H 0.7050 0.7301 0.7666 0.096 Uiso 1 1 calc R
C4 C 0.70915(19) 0.4326(6) 0.4242(4) 0.0763(19) Uani 1 1 d .
H4A H 0.7200 0.4840 0.3846 0.114 Uiso 1 1 calc R
H4B H 0.6807 0.4279 0.3960 0.114 Uiso 1 1 calc R
H4C H 0.7199 0.3385 0.4334 0.114 Uiso 1 1 calc R
C5 C 0.5997(3) 1.0126(8) 0.0740(5) 0.127(3) Uani 1 1 d .
H5A H 0.6255 1.0099 0.0664 0.152 Uiso 1 1 calc R
H5B H 0.5815 1.0574 0.0191 0.152 Uiso 1 1 calc R
C6 C 0.6027(3) 1.0918(7) 0.1415(5) 0.157(5) Uani 1 1 d .
H6A H 0.5803 1.1563 0.1223 0.189 Uiso 1 1 calc R
H6B H 0.6265 1.1485 0.1526 0.189 Uiso 1 1 calc R
C7 C 0.60901(19) 0.7740(8) 0.0352(4) 0.097(2) Uani 1 1 d .
H7A H 0.5999 0.6786 0.0357 0.146 Uiso 1 1 calc R
H7B H 0.6368 0.7793 0.0710 0.146 Uiso 1 1 calc R
H7C H 0.6049 0.8022 -0.0274 0.146 Uiso 1 1 calc R
C8 C 0.58388(17) 1.1201(6) 0.2764(4) 0.0802(19) Uani 1 1 d .
H8A H 0.5861 1.0791 0.3351 0.120 Uiso 1 1 calc R
H8B H 0.5563 1.1272 0.2388 0.120 Uiso 1 1 calc R
H8C H 0.5956 1.2128 0.2859 0.120 Uiso 1 1 calc R
C9 C 0.5121(4) 0.4542(7) 0.2977(9) 0.203(12) Uani 1 1 d .
H9A H 0.5399 0.4490 0.3037 0.244 Uiso 1 1 calc R
H9B H 0.5058 0.3724 0.3283 0.244 Uiso 1 1 calc R
C10 C 0.5306(2) 0.6088(10) 0.4383(6) 0.155(5) Uani 1 1 d .
H10A H 0.5232 0.6951 0.4611 0.232 Uiso 1 1 calc R
H10B H 0.5578 0.6152 0.4408 0.232 Uiso 1 1 calc R
H10C H 0.5279 0.5311 0.4759 0.232 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
N6 Cu1 N3 93.13(17) . .
N6 Cu1 N2 174.52(16) . .
N3 Cu1 N2 91.98(15) . .
N6 Cu1 N1 90.61(17) . .
N3 Cu1 N1 173.88(15) . .
N2 Cu1 N1 84.46(14) . .
N14 Cu2 N11 91.7(2) . .
N14 Cu2 N12 92.02(18) . .
N11 Cu2 N12 175.91(18) . .
N14 Cu2 N13 173.54(17) . .
N11 Cu2 N13 92.13(19) . .
N12 Cu2 N13 84.37(16) . .
N17 Cu3 N17 100.4(3) 2_655 .
N17 Cu3 N20 160.59(17) 2_655 2_655
N17 Cu3 N20 90.1(2) . 2_655
N17 Cu3 N20 90.1(2) 2_655 .
N17 Cu3 N20 160.59(17) . .
N20 Cu3 N20 84.9(4) 2_655 .
C1 N1 C3 111.9(4) . .
C1 N1 Cu1 108.4(3) . .
C3 N1 Cu1 117.2(3) . .
C4 N2 C2 112.5(4) . .
C4 N2 Cu1 119.1(3) . .
C2 N2 Cu1 106.8(3) . .
N4 N3 Cu1 122.2(3) . .
N5 N4 N3 177.5(5) . .
N7 N6 Cu1 122.2(4) . .
N8 N7 N6 179.1(6) . .
N9 N10 N11 177.5(5) . .
N10 N11 Cu2 121.2(4) . .
C5 N12 C7 110.3(5) . .
C5 N12 Cu2 107.6(3) . .
C7 N12 Cu2 117.2(3) . .
C8 N13 C6 111.4(5) . .
C8 N13 Cu2 119.3(3) . .
C6 N13 Cu2 106.4(4) . .
N15 N14 Cu2 124.7(4) . .
N16 N15 N14 178.4(6) . .
N18 N17 Cu3 129.2(3) . .
N19 N18 N17 176.0(5) . .
C10 N20 C9 115.4(7) . .
C10 N20 Cu3 117.8(5) . .
C9 N20 Cu3 106.5(6) . .
N1 C1 C2 108.2(4) . .
N2 C2 C1 107.9(4) . .
C6 C5 N12 119.3(6) . .
C5 C6 N13 120.2(6) . .
C9 C9 N20 109.1(9) 2_655 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N6 1.972(4) .
Cu1 N3 2.000(4) .
Cu1 N2 2.029(4) .
Cu1 N1 2.032(4) .
Cu2 N14 1.993(4) .
Cu2 N11 1.994(5) .
Cu2 N12 2.022(4) .
Cu2 N13 2.030(4) .
Cu3 N17 1.965(4) 2_655
Cu3 N17 1.965(4) .
Cu3 N20 2.015(5) 2_655
Cu3 N20 2.015(5) .
N1 C1 1.465(6) .
N1 C3 1.475(6) .
N2 C4 1.467(6) .
N2 C2 1.476(5) .
N3 N4 1.197(5) .
N4 N5 1.147(5) .
N6 N7 1.181(5) .
N7 N8 1.161(5) .
N9 N10 1.164(6) .
N10 N11 1.169(6) .
N12 C5 1.443(7) .
N12 C7 1.463(6) .
N13 C8 1.452(6) .
N13 C6 1.457(7) .
N14 N15 1.176(5) .
N15 N16 1.151(6) .
N17 N18 1.183(5) .
N18 N19 1.158(6) .
N20 C10 1.478(10) .
N20 C9 1.483(11) .
C1 C2 1.498(6) .
C5 C6 1.254(8) .
C9 C9 1.42(2) 2_655
