#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:02:06 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180023 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/17/7031786.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_7031786
loop_
_publ_author_name
'Ma, Yu'
'Cheng, Ai-Ling'
'Tang, Bo'
'Gao, En-Qing'
_publ_section_title
;
 Copper(ii) coordination polymers with azide and bipyridine-based
 zwitterionic carboxylate ligands: structures and magnetism.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13957
_journal_page_last               13964
_journal_paper_doi               10.1039/c4dt01722f
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C28 H28 Cu7 N46 O4'
_chemical_formula_weight         1517.74
_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                115.25(3)
_cell_angle_beta                 96.79(3)
_cell_angle_gamma                106.40(3)
_cell_formula_units_Z            1
_cell_length_a                   10.677(2)
_cell_length_b                   11.349(2)
_cell_length_c                   13.181(3)
_cell_measurement_reflns_used    2165
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.96
_cell_measurement_theta_min      2.36
_cell_volume                     1332.3(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_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  0.0408
_diffrn_reflns_av_unetI/netI     0.0756
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6065
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.78
_diffrn_standards_decay_%        2.5
_exptl_absorpt_coefficient_mu    2.824
_exptl_absorpt_correction_T_max  0.7654
_exptl_absorpt_correction_T_min  0.4845
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.892
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             753
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.642
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.861
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         5094
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.861
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0376
_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)+(0.0379P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0797
_refine_ls_wR_factor_ref         0.0855
_reflns_number_gt                3376
_reflns_number_total             5094
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt01722f1.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 

 Adding full bibliography for 7031785--7031786.cif.
;
_cod_original_cell_volume        1332.3(5)
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               7031786
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 0.39776(5) 0.51243(6) 0.57655(4) 0.02986(15) Uani 1 1 d .
Cu2 Cu 0.47311(5) 0.81826(6) 0.87369(5) 0.03144(15) Uani 1 1 d .
Cu3 Cu 0.22754(5) 0.89833(6) 0.93047(4) 0.02796(14) Uani 1 1 d .
O1 O 0.5225(3) 0.5284(4) 0.7338(3) 0.0520(10) Uani 1 1 d .
O2 O 0.5624(3) 0.7087(3) 0.9110(3) 0.0406(8) Uani 1 1 d .
N1 N 0.4599(4) 0.3701(4) 0.4613(3) 0.0395(10) Uani 1 1 d .
N2 N 0.4403(4) 0.2533(5) 0.4481(3) 0.0356(9) Uani 1 1 d .
N3 N 0.4189(5) 0.1429(5) 0.4341(4) 0.0595(12) Uani 1 1 d .
N4 N 0.3400(4) 0.6669(4) 0.6690(3) 0.0410(10) Uani 1 1 d .
N5 N 0.2242(4) 0.6540(4) 0.6652(3) 0.0385(10) Uani 1 1 d .
N6 N 0.1164(4) 0.6487(5) 0.6683(4) 0.0682(14) Uani 1 1 d .
N7 N 0.3123(3) 0.7653(4) 0.9329(3) 0.0324(9) Uani 1 1 d .
N8 N 0.2663(4) 0.6604(5) 0.9404(3) 0.0377(9) Uani 1 1 d .
N9 N 0.2249(6) 0.5619(5) 0.9483(5) 0.0763(16) Uani 1 1 d .
N10 N 0.3899(3) 0.9586(4) 0.8811(3) 0.0314(9) Uani 1 1 d .
N11 N 0.4219(4) 1.0318(4) 0.8360(3) 0.0328(9) Uani 1 1 d .
N12 N 0.4545(5) 1.0988(5) 0.7942(4) 0.0632(13) Uani 1 1 d .
N13 N 0.6375(3) 0.9194(4) 0.8474(3) 0.0397(10) Uani 1 1 d .
N14 N 0.7227(3) 0.8728(4) 0.8231(3) 0.0323(9) Uani 1 1 d .
N15 N 0.8118(4) 0.8355(4) 0.8047(3) 0.0423(10) Uani 1 1 d .
N16 N 0.0657(3) 0.8437(4) 0.9881(3) 0.0300(8) Uani 1 1 d .
N17 N 0.0791(4) 0.8144(5) 1.0663(4) 0.0432(10) Uani 1 1 d .
N18 N 0.0913(5) 0.7858(7) 1.1384(5) 0.0887(19) Uani 1 1 d .
N19 N 0.1346(3) 1.0181(4) 0.9117(3) 0.0334(9) Uani 1 1 d .
N20 N 0.1637(4) 1.0942(4) 0.8694(3) 0.0323(9) Uani 1 1 d .
N21 N 0.1907(5) 1.1672(5) 0.8313(4) 0.0607(13) Uani 1 1 d .
N22 N 0.7319(3) 0.4701(4) 0.7930(3) 0.0299(8) Uani 1 1 d .
N23 N 1.2322(3) 0.3656(4) 0.5618(3) 0.0313(9) Uani 1 1 d .
C1 C 0.5852(4) 0.6078(5) 0.8367(4) 0.0326(10) Uani 1 1 d .
C2 C 0.7102(4) 0.5871(5) 0.8859(3) 0.0338(11) Uani 1 1 d .
H2A H 0.7896 0.6723 0.9167 0.041 Uiso 1 1 calc R
H2B H 0.6964 0.5669 0.9491 0.041 Uiso 1 1 calc R
C3 C 0.6614(5) 0.3400(5) 0.7693(4) 0.0387(11) Uani 1 1 d .
H3A H 0.6101 0.3250 0.8180 0.046 Uiso 1 1 calc R
C4 C 0.8078(4) 0.4939(5) 0.7251(4) 0.0407(12) Uani 1 1 d .
H4A H 0.8586 0.5856 0.7443 0.049 Uiso 1 1 calc R
C5 C 0.8115(4) 0.3845(5) 0.6274(4) 0.0383(11) Uani 1 1 d .
H5A H 0.8645 0.4019 0.5806 0.046 Uiso 1 1 calc R
C6 C 0.6642(4) 0.2280(5) 0.6734(4) 0.0378(11) Uani 1 1 d .
H6A H 0.6168 0.1375 0.6590 0.045 Uiso 1 1 calc R
C7 C 0.7355(4) 0.2470(5) 0.5984(4) 0.0319(10) Uani 1 1 d .
C8 C 0.7322(4) 0.1228(5) 0.4914(4) 0.0395(12) Uani 1 1 d .
H8A H 0.7421 0.1481 0.4304 0.047 Uiso 1 1 calc R
H8B H 0.6445 0.0476 0.4643 0.047 Uiso 1 1 calc R
C9 C 0.8441(4) 0.0700(5) 0.5131(4) 0.0418(12) Uani 1 1 d .
H9A H 0.8423 0.0570 0.5811 0.050 Uiso 1 1 calc R
H9B H 0.8268 -0.0203 0.4466 0.050 Uiso 1 1 calc R
C10 C 0.9827(4) 0.1705(4) 0.5322(4) 0.0316(10) Uani 1 1 d .
C11 C 1.0719(4) 0.2613(5) 0.6410(4) 0.0379(11) Uani 1 1 d .
H11A H 1.0501 0.2589 0.7066 0.046 Uiso 1 1 calc R
C12 C 1.0238(4) 0.1786(5) 0.4390(4) 0.0413(12) Uani 1 1 d .
H12A H 0.9678 0.1174 0.3636 0.050 Uiso 1 1 calc R
C13 C 1.1447(4) 0.2750(5) 0.4568(4) 0.0381(12) Uani 1 1 d .
H13A H 1.1682 0.2784 0.3921 0.046 Uiso 1 1 calc R
C14 C 1.1947(4) 0.3566(5) 0.6525(4) 0.0378(11) Uani 1 1 d .
H14A H 1.2539 0.4172 0.7267 0.045 Uiso 1 1 calc R
Cu4 Cu 0.0000 1.0000 1.0000 0.02865(19) Uani 1 2 d S
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'
O O 0.0106 0.0060 '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
N4 Cu1 N23 93.40(15) . 1_455
N4 Cu1 N1 94.44(16) . 2_666
N23 Cu1 N1 162.36(15) 1_455 2_666
N4 Cu1 N1 169.13(17) . .
N23 Cu1 N1 92.78(15) 1_455 .
N1 Cu1 N1 77.24(18) 2_666 .
N4 Cu1 O1 93.77(14) . .
N23 Cu1 O1 95.07(15) 1_455 .
N1 Cu1 O1 100.15(15) 2_666 .
N1 Cu1 O1 94.58(14) . .
O2 Cu2 N13 91.59(14) . .
O2 Cu2 N10 164.82(14) . .
N13 Cu2 N10 91.96(15) . .
O2 Cu2 N7 95.80(14) . .
N13 Cu2 N7 165.04(15) . .
N10 Cu2 N7 77.65(14) . .
O2 Cu2 N4 105.41(13) . .
N13 Cu2 N4 97.75(15) . .
N10 Cu2 N4 88.72(14) . .
N7 Cu2 N4 92.81(14) . .
N10 Cu3 N19 100.10(15) . .
N10 Cu3 N7 79.43(14) . .
N19 Cu3 N7 174.40(15) . .
N10 Cu3 N16 177.47(15) . .
N19 Cu3 N16 79.73(14) . .
N7 Cu3 N16 100.99(15) . .
N10 Cu3 Cu4 137.71(10) . .
N19 Cu3 Cu4 39.45(10) . .
N7 Cu3 Cu4 142.18(11) . .
N16 Cu3 Cu4 41.55(10) . .
C1 O1 Cu1 143.9(3) . .
C1 O2 Cu2 124.5(3) . .
N2 N1 Cu1 129.0(3) . 2_666
N2 N1 Cu1 125.2(3) . .
Cu1 N1 Cu1 102.76(18) 2_666 .
N3 N2 N1 178.4(5) . .
N5 N4 Cu1 123.9(3) . .
N5 N4 Cu2 107.4(3) . .
Cu1 N4 Cu2 115.68(17) . .
N6 N5 N4 175.8(5) . .
N8 N7 Cu3 129.8(3) . .
N8 N7 Cu2 127.1(3) . .
Cu3 N7 Cu2 101.10(17) . .
N9 N8 N7 179.0(6) . .
N11 N10 Cu3 133.0(3) . .
N11 N10 Cu2 122.8(3) . .
Cu3 N10 Cu2 101.65(17) . .
N12 N11 N10 178.2(5) . .
N14 N13 Cu2 122.4(3) . .
N15 N14 N13 175.7(4) . .
N17 N16 Cu3 118.9(3) . .
N17 N16 Cu4 122.8(3) . .
Cu3 N16 Cu4 97.50(16) . .
N18 N17 N16 179.4(5) . .
N20 N19 Cu3 128.6(3) . .
N20 N19 Cu4 129.7(3) . .
Cu3 N19 Cu4 101.15(17) . .
N21 N20 N19 178.9(5) . .
C3 N22 C4 120.9(4) . .
C3 N22 C2 118.5(4) . .
C4 N22 C2 120.1(4) . .
C13 N23 C14 116.1(4) . .
C13 N23 Cu1 119.5(3) . 1_655
C14 N23 Cu1 124.1(3) . 1_655
O1 C1 O2 128.7(4) . .
O1 C1 C2 118.1(4) . .
O2 C1 C2 113.2(4) . .
N22 C2 C1 109.7(3) . .
N22 C2 H2A 109.7 . .
C1 C2 H2A 109.7 . .
N22 C2 H2B 109.7 . .
C1 C2 H2B 109.7 . .
H2A C2 H2B 108.2 . .
N22 C3 C6 120.2(4) . .
N22 C3 H3A 119.9 . .
C6 C3 H3A 119.9 . .
N22 C4 C5 120.6(4) . .
N22 C4 H4A 119.7 . .
C5 C4 H4A 119.7 . .
C4 C5 C7 119.8(4) . .
C4 C5 H5A 120.1 . .
C7 C5 H5A 120.1 . .
C7 C6 C3 121.1(4) . .
C7 C6 H6A 119.5 . .
C3 C6 H6A 119.5 . .
C6 C7 C5 117.3(4) . .
C6 C7 C8 120.1(4) . .
C5 C7 C8 122.6(4) . .
C7 C8 C9 112.6(4) . .
C7 C8 H8A 109.1 . .
C9 C8 H8A 109.1 . .
C7 C8 H8B 109.1 . .
C9 C8 H8B 109.1 . .
H8A C8 H8B 107.8 . .
C10 C9 C8 112.0(4) . .
C10 C9 H9A 109.2 . .
C8 C9 H9A 109.2 . .
C10 C9 H9B 109.2 . .
C8 C9 H9B 109.2 . .
H9A C9 H9B 107.9 . .
C11 C10 C12 116.7(4) . .
C11 C10 C9 122.8(4) . .
C12 C10 C9 120.5(4) . .
C10 C11 C14 119.5(4) . .
C10 C11 H11A 120.2 . .
C14 C11 H11A 120.2 . .
C13 C12 C10 120.6(4) . .
C13 C12 H12A 119.7 . .
C10 C12 H12A 119.7 . .
N23 C13 C12 123.8(4) . .
N23 C13 H13A 118.1 . .
C12 C13 H13A 118.1 . .
N23 C14 C11 123.2(4) . .
N23 C14 H14A 118.4 . .
C11 C14 H14A 118.4 . .
N19 Cu4 N19 180.000(2) . 2_577
N19 Cu4 N16 100.90(14) . 2_577
N19 Cu4 N16 79.10(14) 2_577 2_577
N19 Cu4 N16 79.10(14) . .
N19 Cu4 N16 100.90(14) 2_577 .
N16 Cu4 N16 180.000(2) 2_577 .
N19 Cu4 Cu3 39.40(10) . .
N19 Cu4 Cu3 140.60(10) 2_577 .
N16 Cu4 Cu3 139.05(10) 2_577 .
N16 Cu4 Cu3 40.95(10) . .
N19 Cu4 Cu3 140.60(10) . 2_577
N19 Cu4 Cu3 39.40(10) 2_577 2_577
N16 Cu4 Cu3 40.95(10) 2_577 2_577
N16 Cu4 Cu3 139.05(10) . 2_577
Cu3 Cu4 Cu3 180.000(1) . 2_577
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N4 1.976(4) .
Cu1 N23 1.979(4) 1_455
Cu1 N1 1.985(4) 2_666
Cu1 N1 2.026(3) .
Cu1 O1 2.234(3) .
Cu2 O2 1.943(3) .
Cu2 N13 1.966(4) .
Cu2 N10 2.006(3) .
Cu2 N7 2.013(4) .
Cu2 N4 2.451(4) .
Cu3 N10 1.968(3) .
Cu3 N19 1.971(3) .
Cu3 N7 1.976(3) .
Cu3 N16 2.014(3) .
Cu3 Cu4 3.0464(9) .
O1 C1 1.225(5) .
O2 C1 1.259(5) .
N1 N2 1.212(5) .
N1 Cu1 1.985(4) 2_666
N2 N3 1.135(5) .
N4 N5 1.195(5) .
N5 N6 1.142(5) .
N7 N8 1.204(5) .
N8 N9 1.135(6) .
N10 N11 1.212(5) .
N11 N12 1.122(5) .
N13 N14 1.186(4) .
N14 N15 1.157(4) .
N16 N17 1.216(5) .
N16 Cu4 2.038(3) .
N17 N18 1.132(5) .
N19 N20 1.206(5) .
N19 Cu4 1.973(3) .
N20 N21 1.130(5) .
N22 C3 1.330(6) .
N22 C4 1.336(5) .
N22 C2 1.474(5) .
N23 C13 1.336(5) .
N23 C14 1.339(5) .
N23 Cu1 1.979(4) 1_655
C1 C2 1.536(5) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 C6 1.369(6) .
C3 H3A 0.9300 .
C4 C5 1.369(6) .
C4 H4A 0.9300 .
C5 C7 1.393(6) .
C5 H5A 0.9300 .
C6 C7 1.367(6) .
C6 H6A 0.9300 .
C7 C8 1.497(6) .
C8 C9 1.529(6) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 C10 1.505(6) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C11 1.375(6) .
C10 C12 1.382(6) .
C11 C14 1.388(6) .
C11 H11A 0.9300 .
C12 C13 1.353(6) .
C12 H12A 0.9300 .
C13 H13A 0.9300 .
C14 H14A 0.9300 .
Cu4 N19 1.973(3) 2_577
Cu4 N16 2.038(3) 2_577
Cu4 Cu3 3.0464(9) 2_577
