#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/53/7215369.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_7215369
loop_
_publ_author_name
'Hao, Yongjing'
'Wu, Biao'
'Li, Shaoguang'
'Liu, Bin'
'Jia, Chuandong'
'Huang, Xiaojuan'
'Yang, Xiao-Juan'
_publ_section_title
;
 One-dimensional coordination polymers of a flexible bis(pyridylurea)
 ligand
;
_journal_issue                   20
_journal_name_full               CrystEngComm
_journal_page_first              6285
_journal_paper_doi               10.1039/c1ce05662j
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C20 H31.2 Cu2 N6 O11.6'
_chemical_formula_weight         668.39
_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                99.7760(10)
_cell_angle_beta                 102.1300(10)
_cell_angle_gamma                110.143(2)
_cell_formula_units_Z            2
_cell_length_a                   10.0028(11)
_cell_length_b                   11.9202(13)
_cell_length_c                   14.3524(16)
_cell_measurement_temperature    293(2)
_cell_volume                     1515.1(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART APEX II'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_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  0.0298
_diffrn_reflns_av_sigmaI/netI    0.0512
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10050
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.50
_exptl_absorpt_coefficient_mu    1.466
_exptl_absorpt_correction_T_max  0.8673
_exptl_absorpt_correction_T_min  0.7581
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       stick
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
;
_refine_diff_density_max         0.640
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         5227
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0408
_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)+(0.0579P)²+0.0200P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1041
_refine_ls_wR_factor_ref         0.1152
_reflns_number_gt                3875
_reflns_number_total             5227
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05662j.txt
_cod_data_source_block           CuAcL
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/retrospective/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 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C20 H31.20 Cu2 N6 O11.60'
_cod_database_code               7215369
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 0.47180(5) 0.41687(4) 0.40164(3) 0.03548(15) Uani 1 1 d .
Cu2 Cu 0.58183(5) 0.69100(4) 0.40371(3) 0.03526(15) Uani 1 1 d D
O1 O 1.1094(3) 0.9190(3) 0.1554(2) 0.0506(7) Uani 1 1 d .
O2 O 1.1824(4) 0.8652(3) -0.1182(2) 0.0632(9) Uani 1 1 d .
O3 O 0.7221(3) 0.6047(2) 0.4285(2) 0.0419(7) Uani 1 1 d .
O4 O 0.7738(3) 0.7264(3) 0.5763(2) 0.0517(8) Uani 1 1 d .
O5 O 0.4706(3) 0.7981(2) 0.4065(2) 0.0464(7) Uani 1 1 d .
O6 O 0.2516(3) 0.6545(3) 0.3985(3) 0.0707(10) Uani 1 1 d .
O7 O 0.3494(3) 0.3914(2) 0.26910(19) 0.0486(7) Uani 1 1 d .
O8 O 0.4567(3) 0.5771(3) 0.2463(2) 0.0555(8) Uani 1 1 d .
O9 O 0.4518(3) 0.5705(2) 0.45774(18) 0.0319(6) Uani 1 1 d D
O10 O 0.2029(6) 0.7604(5) 0.0456(3) 0.1114(16) Uani 1 1 d D
O11 O 0.4782(4) 0.7660(3) 0.1410(3) 0.0834(11) Uani 1 1 d D
N1 N 0.7339(4) 0.8088(3) 0.3598(2) 0.0397(8) Uani 1 1 d .
N2 N 1.0709(4) 1.0483(3) 0.2736(2) 0.0417(8) Uani 1 1 d .
H2A H 1.1061 1.1241 0.3077 0.050 Uiso 1 1 calc R
N3 N 1.2132(4) 1.1249(3) 0.1751(2) 0.0446(8) Uani 1 1 d .
H3A H 1.2182 1.1965 0.2034 0.054 Uiso 1 1 calc R
N4 N 1.2823(4) 1.0747(3) -0.0715(2) 0.0489(9) Uani 1 1 d .
H4A H 1.3445 1.1410 -0.0789 0.059 Uiso 1 1 calc R
N5 N 1.3491(4) 0.9750(3) -0.1906(2) 0.0467(9) Uani 1 1 d .
H5A H 1.3935 1.0483 -0.1963 0.056 Uiso 1 1 calc R
N6 N 1.4489(4) 0.7050(3) -0.3521(2) 0.0403(8) Uani 1 1 d .
C1 C 0.7979(5) 0.9307(4) 0.4014(3) 0.0456(10) Uani 1 1 d .
H2 H 0.7643 0.9635 0.4509 0.055 Uiso 1 1 calc R
C2 C 0.9099(5) 1.0094(4) 0.3750(3) 0.0453(10) Uani 1 1 d .
H3 H 0.9515 1.0935 0.4072 0.054 Uiso 1 1 calc R
C3 C 0.9627(4) 0.9657(3) 0.3004(3) 0.0348(9) Uani 1 1 d .
C4 C 0.8970(5) 0.8392(4) 0.2572(3) 0.0455(10) Uani 1 1 d .
H4 H 0.9281 0.8037 0.2075 0.055 Uiso 1 1 calc R
C5 C 0.7855(5) 0.7673(4) 0.2889(3) 0.0482(11) Uani 1 1 d .
H5 H 0.7423 0.6827 0.2585 0.058 Uiso 1 1 calc R
C6 C 1.1303(4) 1.0237(4) 0.1979(3) 0.0379(9) Uani 1 1 d .
C7 C 1.2942(4) 1.1147(4) 0.1034(3) 0.0455(10) Uani 1 1 d .
H7A H 1.3312 1.0502 0.1097 0.055 Uiso 1 1 calc R
H7B H 1.3793 1.1921 0.1174 0.055 Uiso 1 1 calc R
C8 C 1.1989(5) 1.0849(4) -0.0011(3) 0.0499(11) Uani 1 1 d .
H8A H 1.1137 1.0074 -0.0155 0.060 Uiso 1 1 calc R
H8B H 1.1622 1.1494 -0.0079 0.060 Uiso 1 1 calc R
C9 C 1.2645(5) 0.9648(4) -0.1249(3) 0.0436(10) Uani 1 1 d .
C10 C 1.3704(4) 0.8801(4) -0.2481(3) 0.0379(9) Uani 1 1 d .
C11 C 1.4631(5) 0.9114(4) -0.3079(3) 0.0444(10) Uani 1 1 d .
H11 H 1.4996 0.9918 -0.3144 0.053 Uiso 1 1 calc R
C12 C 1.5001(5) 0.8233(4) -0.3567(3) 0.0450(10) Uani 1 1 d .
H12 H 1.5639 0.8463 -0.3951 0.054 Uiso 1 1 calc R
C13 C 1.3533(5) 0.6737(4) -0.2996(3) 0.0504(11) Uani 1 1 d .
H13 H 1.3138 0.5914 -0.2977 0.060 Uiso 1 1 calc R
C14 C 1.3095(5) 0.7565(4) -0.2477(3) 0.0465(10) Uani 1 1 d .
H14 H 1.2408 0.7301 -0.2132 0.056 Uiso 1 1 calc R
C15 C 0.8016(5) 0.6532(4) 0.5182(3) 0.0436(10) Uani 1 1 d .
C16 C 0.9305(5) 0.6212(5) 0.5516(4) 0.0795(17) Uani 1 1 d .
H16A H 0.9872 0.6297 0.5049 0.119 Uiso 1 1 calc R
H16B H 0.8961 0.5372 0.5563 0.119 Uiso 1 1 calc R
H16C H 0.9922 0.6757 0.6151 0.119 Uiso 1 1 calc R
C17 C 0.3316(5) 0.7593(4) 0.3991(3) 0.0491(11) Uani 1 1 d .
C18 C 0.2655(6) 0.8550(5) 0.3939(4) 0.0815(17) Uani 1 1 d .
H18A H 0.2432 0.8627 0.3275 0.122 Uiso 1 1 calc R
H18B H 0.3355 0.9334 0.4376 0.122 Uiso 1 1 calc R
H18C H 0.1758 0.8299 0.4134 0.122 Uiso 1 1 calc R
C19 C 0.3579(5) 0.4734(4) 0.2217(3) 0.0519(11) Uani 1 1 d .
C20 C 0.2326(8) 0.4371(6) 0.1295(4) 0.121(3) Uani 1 1 d .
H20A H 0.1856 0.4949 0.1339 0.181 Uiso 1 1 calc R
H20B H 0.1612 0.3555 0.1221 0.181 Uiso 1 1 calc R
H20C H 0.2708 0.4375 0.0735 0.181 Uiso 1 1 calc R
H11A H 0.462(5) 0.702(3) 0.165(3) 0.080 Uiso 1 1 d D
H11B H 0.387(3) 0.743(4) 0.105(3) 0.080 Uiso 1 1 d D
H10A H 0.186(6) 0.793(4) -0.008(2) 0.080 Uiso 1 1 d D
H10B H 0.189(6) 0.690(3) 0.006(3) 0.080 Uiso 1 1 d D
H21 H 0.366(2) 0.573(3) 0.446(3) 0.066(15) Uiso 1 1 d 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'
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
O7 Cu1 O9 165.93(12) . 2_666
O7 Cu1 O9 94.98(10) . .
O9 Cu1 O9 81.30(10) 2_666 .
O7 Cu1 N6 91.19(12) . 2_765
O9 Cu1 N6 96.08(11) 2_666 2_765
O9 Cu1 N6 163.67(13) . 2_765
O7 Cu1 Cu1 134.10(8) . 2_666
O9 Cu1 Cu1 40.69(7) 2_666 2_666
O9 Cu1 Cu1 40.61(7) . 2_666
N6 Cu1 Cu1 134.64(9) 2_765 2_666
O5 Cu2 O9 94.47(11) . .
O5 Cu2 N1 91.30(12) . .
O9 Cu2 N1 172.66(12) . .
O5 Cu2 O3 168.15(12) . .
O9 Cu2 O3 86.35(10) . .
N1 Cu2 O3 87.07(12) . .
O5 Cu2 O8 95.45(12) . .
O9 Cu2 O8 92.39(11) . .
N1 Cu2 O8 91.57(12) . .
O3 Cu2 O8 96.32(11) . .
C15 O3 Cu2 106.6(2) . .
C17 O5 Cu2 123.9(3) . .
C19 O7 Cu1 126.0(3) . .
C19 O8 Cu2 125.4(3) . .
Cu1 O9 Cu1 98.70(10) 2_666 .
Cu1 O9 Cu2 116.14(12) 2_666 .
Cu1 O9 Cu2 102.21(11) . .
Cu1 O9 H21 110(3) 2_666 .
Cu1 O9 H21 119(3) . .
Cu2 O9 H21 110.3(18) . .
H10A O10 H10B 90(2) . .
H11A O11 H11B 96(3) . .
C5 N1 C1 115.7(4) . .
C5 N1 Cu2 120.2(3) . .
C1 N1 Cu2 123.9(3) . .
C3 N2 C6 127.2(3) . .
C3 N2 H2A 116.4 . .
C6 N2 H2A 116.4 . .
C6 N3 C7 120.7(3) . .
C6 N3 H3A 119.6 . .
C7 N3 H3A 119.6 . .
C9 N4 C8 121.4(4) . .
C9 N4 H4A 119.3 . .
C8 N4 H4A 119.3 . .
C9 N5 C10 127.3(4) . .
C9 N5 H5A 116.3 . .
C10 N5 H5A 116.3 . .
C13 N6 C12 117.0(3) . .
C13 N6 Cu1 118.5(3) . 2_765
C12 N6 Cu1 123.9(3) . 2_765
N1 C1 C2 123.2(4) . .
N1 C1 H2 118.4 . .
C2 C1 H2 118.4 . .
C1 C2 C3 120.8(4) . .
C1 C2 H3 119.6 . .
C3 C2 H3 119.6 . .
N2 C3 C4 124.8(3) . .
N2 C3 C2 118.9(3) . .
C4 C3 C2 116.2(4) . .
C5 C4 C3 118.8(4) . .
C5 C4 H4 120.6 . .
C3 C4 H4 120.6 . .
N1 C5 C4 125.2(4) . .
N1 C5 H5 117.4 . .
C4 C5 H5 117.4 . .
O1 C6 N3 122.9(4) . .
O1 C6 N2 122.7(4) . .
N3 C6 N2 114.4(3) . .
N3 C7 C8 112.3(3) . .
N3 C7 H7A 109.2 . .
C8 C7 H7A 109.2 . .
N3 C7 H7B 109.2 . .
C8 C7 H7B 109.2 . .
H7A C7 H7B 107.9 . .
N4 C8 C7 111.2(3) . .
N4 C8 H8A 109.4 . .
C7 C8 H8A 109.4 . .
N4 C8 H8B 109.4 . .
C7 C8 H8B 109.4 . .
H8A C8 H8B 108.0 . .
O2 C9 N4 124.5(4) . .
O2 C9 N5 123.0(4) . .
N4 C9 N5 112.6(4) . .
C14 C10 N5 124.4(4) . .
C14 C10 C11 117.6(3) . .
N5 C10 C11 117.9(4) . .
C12 C11 C10 119.5(4) . .
C12 C11 H11 120.2 . .
C10 C11 H11 120.2 . .
N6 C12 C11 123.3(4) . .
N6 C12 H12 118.4 . .
C11 C12 H12 118.4 . .
N6 C13 C14 123.7(4) . .
N6 C13 H13 118.1 . .
C14 C13 H13 118.1 . .
C13 C14 C10 118.6(4) . .
C13 C14 H14 120.7 . .
C10 C14 H14 120.7 . .
O4 C15 O3 121.8(4) . .
O4 C15 C16 120.4(4) . .
O3 C15 C16 117.8(4) . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
O6 C17 O5 125.9(4) . .
O6 C17 C18 118.9(4) . .
O5 C17 C18 115.1(4) . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
O8 C19 O7 125.5(4) . .
O8 C19 C20 119.1(4) . .
O7 C19 C20 115.4(4) . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O7 1.944(3) .
Cu1 O9 1.962(2) 2_666
Cu1 O9 1.965(2) .
Cu1 N6 1.981(3) 2_765
Cu1 Cu1 2.9795(9) 2_666
Cu2 O5 1.962(3) .
Cu2 O9 1.967(3) .
Cu2 N1 1.978(3) .
Cu2 O3 2.015(3) .
Cu2 O8 2.261(3) .
O1 C6 1.217(4) .
O2 C9 1.222(5) .
O3 C15 1.275(5) .
O4 C15 1.245(5) .
O5 C17 1.280(5) .
O6 C17 1.228(5) .
O7 C19 1.272(5) .
O8 C19 1.221(5) .
O9 Cu1 1.962(2) 2_666
O9 H21 0.851(18) .
O10 H10A 0.925(19) .
O10 H10B 0.880(19) .
O11 H11A 0.869(19) .
O11 H11B 0.864(19) .
N1 C5 1.332(5) .
N1 C1 1.335(5) .
N2 C3 1.364(5) .
N2 C6 1.379(5) .
N2 H2A 0.8600 .
N3 C6 1.345(5) .
N3 C7 1.453(5) .
N3 H3A 0.8600 .
N4 C9 1.333(5) .
N4 C8 1.454(5) .
N4 H4A 0.8600 .
N5 C9 1.386(5) .
N5 C10 1.389(5) .
N5 H5A 0.8600 .
N6 C13 1.333(5) .
N6 C12 1.343(5) .
N6 Cu1 1.981(3) 2_765
C1 C2 1.362(5) .
C1 H2 0.9300 .
C2 C3 1.391(5) .
C2 H3 0.9300 .
C3 C4 1.385(5) .
C4 C5 1.368(6) .
C4 H4 0.9300 .
C5 H5 0.9300 .
C7 C8 1.506(5) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C10 C14 1.389(5) .
C10 C11 1.393(6) .
C11 C12 1.362(5) .
C11 H11 0.9300 .
C12 H12 0.9300 .
C13 C14 1.380(5) .
C13 H13 0.9300 .
C14 H14 0.9300 .
C15 C16 1.477(6) .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C17 C18 1.507(6) .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C19 C20 1.498(7) .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2A O4 0.86 2.02 2.833(4) 158.0 2_776
N3 H3A O7 0.86 2.15 2.925(4) 148.9 1_665
N4 H4A O11 0.86 2.19 2.975(5) 150.8 2_775
N5 H5A O11 0.86 2.05 2.844(5) 153.5 2_775
O10 H10A O2 0.925(19) 1.93(2) 2.845(5) 171(5) 1_455
C13 H13 O3 0.93 2.60 3.258(5) 128.0 2_765
O11 H11A O8 0.869(19) 2.04(2) 2.892(5) 168(4) .
O11 H11B O10 0.864(19) 1.96(2) 2.779(6) 157(5) .
C4 H4 O1 0.93 2.22 2.818(5) 121.1 .
C8 H8A O2 0.97 2.43 2.793(5) 101.8 .
C14 H14 O2 0.93 2.24 2.839(5) 121.3 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.497 0.500 1.000 221 12 ' '
