#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/07/1100759.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_1100759
loop_
_publ_author_name
'Ji-Min Zheng'
'Stuart R. Batten'
'Miao Du'
_publ_contact_author
; Miao Du

  College of Chemistry and Life Science, Tianjin Normal University, 

  Tianjin 300074,China

;
_publ_contact_author_email       dumiao@public.tpt.tj.cn
_publ_section_title
;

A Unique Cyanide-Bridged Three-Dimensional (3-D) Copper(II)-Copper(I)

Mixed-Valence Polymer Containing 1-D Water Tapes with Cyclic Pentamer Units

;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3371
_journal_page_last               3373
_journal_paper_doi               10.1021/ic0483491
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C4 H10 Cu3 N4 O5'
_chemical_formula_weight         384.78
_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                111.979(4)
_cell_angle_beta                 96.879(5)
_cell_angle_gamma                106.678(5)
_cell_formula_units_Z            2
_cell_length_a                   6.720(2)
_cell_length_b                   9.494(3)
_cell_length_c                   10.682(3)
_cell_measurement_reflns_used    988
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.33
_cell_measurement_theta_min      3.82
_cell_volume                     585.3(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0201
_diffrn_reflns_av_sigmaI/netI    0.0369
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3023
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.48
_exptl_absorpt_coefficient_mu    5.411
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.540125
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    2.183
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             378
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.926
_refine_diff_density_min         -0.652
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2041
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0387
_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)+(0.0613P)²+1.4445P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1041
_refine_ls_wR_factor_ref         0.1094
_reflns_number_gt                1764
_reflns_number_total             2041
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0483491si20050210_055704.cif
_cod_data_source_block           1
_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 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               1100759
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.16819(10) 0.39624(7) 0.29210(6) 0.0222(2) Uani 1 1 d . . .
Cu2 Cu 0.01050(10) 0.14908(8) -0.23073(6) 0.0248(2) Uani 1 1 d . . .
Cu3 Cu -0.35954(10) 0.03642(7) -0.39001(6) 0.0226(2) Uani 1 1 d . . .
N1 N 0.1442(9) 0.7226(7) 0.3098(5) 0.0332(12) Uani 0.50 1 d P . .
N2 N 0.2755(9) 0.1163(7) 0.3314(5) 0.0339(12) Uani 0.50 1 d P . .
N3 N 0.0559(9) 0.2325(7) -0.0314(6) 0.0349(12) Uani 0.50 1 d P . .
N4 N 0.2235(7) 0.0886(6) -0.3278(5) 0.0204(10) Uani 0.50 1 d P . .
C1' C 0.1442(9) 0.7226(7) 0.3098(5) 0.0332(12) Uani 0.50 1 d P . .
C2' C 0.2755(9) 0.1163(7) 0.3314(5) 0.0339(12) Uani 0.50 1 d P . .
C3' C 0.0559(9) 0.2325(7) -0.0314(6) 0.0349(12) Uani 0.50 1 d P . .
C4' C 0.2235(7) 0.0886(6) -0.3278(5) 0.0204(10) Uani 0.50 1 d P . .
C1 C 0.1189(8) 0.5948(5) 0.2972(5) 0.0210(10) Uani 0.50 1 d P . .
C2 C 0.2477(8) 0.2178(5) 0.3092(5) 0.0198(9) Uani 0.50 1 d P . .
C3 C 0.0919(8) 0.2891(6) 0.0878(5) 0.0229(10) Uani 0.50 1 d P . .
C4 C 0.3521(9) 0.0568(6) -0.3800(6) 0.0322(12) Uani 0.50 1 d P . .
N1' N 0.1189(8) 0.5948(5) 0.2972(5) 0.0210(10) Uani 0.50 1 d P . .
N2' N 0.2477(8) 0.2178(5) 0.3092(5) 0.0198(9) Uani 0.50 1 d P . .
N3' N 0.0919(8) 0.2891(6) 0.0878(5) 0.0229(10) Uani 0.50 1 d P . .
N4' N 0.3521(9) 0.0568(6) -0.3800(6) 0.0322(12) Uani 0.50 1 d P . .
O1 O 0.2451(8) 0.5033(6) 0.4958(4) 0.0451(11) Uani 1 1 d . . .
H1A H 0.3726 0.5690 0.5403 0.068 Uiso 1 1 d R . .
H1B H 0.1513 0.4845 0.5401 0.068 Uiso 1 1 d R . .
O2 O -0.1906(7) 0.2482(5) 0.2959(5) 0.0438(11) Uani 1 1 d . . .
H2A H -0.2070 0.1911 0.3417 0.066 Uiso 1 1 d R . .
H2B H -0.2996 0.2538 0.2515 0.066 Uiso 1 1 d R . .
O3 O 0.5561(7) 0.5464(5) 0.2965(5) 0.0458(11) Uani 1 1 d D . .
H3A H 0.6744 0.5898 0.3590 0.069 Uiso 1 1 d RD . .
H3B H 0.5560 0.5299 0.2123 0.069 Uiso 1 1 d RD . .
O4 O 0.4894(13) 0.1444(11) 0.0628(9) 0.111(3) Uani 1 1 d D . .
H4A H 0.5212 0.0590 0.0211 0.166 Uiso 1 1 d RD . .
H4B H 0.3488 0.1343 0.0313 0.166 Uiso 1 1 d RD . .
O5 O 0.6362(13) 0.4152(11) 0.0289(8) 0.113(3) Uani 1 1 d D . .
H5B H 0.6142 0.3252 0.0360 0.169 Uiso 1 1 d RD . .
H5A H 0.5412 0.4606 0.0444 0.169 Uiso 1 1 d RD . .
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
_geom_angle_publ_flag
O1 Cu1 C3 179.8(2) . . ?
O1 Cu1 C2 86.93(18) . . ?
C3 Cu1 C2 93.05(19) . . ?
O1 Cu1 C1 86.91(18) . . ?
C3 Cu1 C1 93.09(19) . . ?
C2 Cu1 C1 172.55(18) . . ?
O1 Cu1 O2 89.03(19) . . ?
C3 Cu1 O2 91.13(18) . . ?
C2 Cu1 O2 86.24(17) . . ?
C1 Cu1 O2 97.85(17) . . ?
N3 Cu2 N4 123.2(2) . . ?
N3 Cu2 C1' 110.6(2) . 2_565 ?
N4 Cu2 C1' 113.60(18) . 2_565 ?
N3 Cu2 N1 110.6(2) . 2_565 ?
N4 Cu2 N1 113.60(18) . 2_565 ?
C1' Cu2 N1 0.00(18) 2_565 2_565 ?
N3 Cu2 C2' 106.9(2) . 2 ?
N4 Cu2 C2' 98.89(19) . 2 ?
C1' Cu2 C2' 99.7(2) 2_565 2 ?
N1 Cu2 C2' 99.7(2) 2_565 2 ?
N3 Cu2 N2 106.9(2) . 2 ?
N4 Cu2 N2 98.89(19) . 2 ?
C1' Cu2 N2 99.7(2) 2_565 2 ?
N1 Cu2 N2 99.7(2) 2_565 2 ?
C2' Cu2 N2 0.0(3) 2 2 ?
N3 Cu2 Cu3 121.36(16) . . ?
N4 Cu2 Cu3 113.32(14) . . ?
C1' Cu2 Cu3 52.86(15) 2_565 . ?
N1 Cu2 Cu3 52.86(15) 2_565 . ?
C2' Cu2 Cu3 46.92(14) 2 . ?
N2 Cu2 Cu3 46.92(14) 2 . ?
C2' Cu3 N2 0.0(5) 2 2 ?
C2' Cu3 N4' 120.2(2) 2 1_455 ?
N2 Cu3 N4' 120.2(2) 2 1_455 ?
C2' Cu3 C4 120.2(2) 2 1_455 ?
N2 Cu3 C4 120.2(2) 2 1_455 ?
N4' Cu3 C4 0.0(6) 1_455 1_455 ?
C2' Cu3 N1 118.5(2) 2 2_565 ?
N2 Cu3 N1 118.5(2) 2 2_565 ?
N4' Cu3 N1 104.4(2) 1_455 2_565 ?
C4 Cu3 N1 104.4(2) 1_455 2_565 ?
C2' Cu3 C1' 118.5(2) 2 2_565 ?
N2 Cu3 C1' 118.5(2) 2 2_565 ?
N4' Cu3 C1' 104.4(2) 1_455 2_565 ?
C4 Cu3 C1' 104.4(2) 1_455 2_565 ?
N1 Cu3 C1' 0.0(2) 2_565 2_565 ?
C2' Cu3 N4' 103.14(19) 2 2_554 ?
N2 Cu3 N4' 103.14(19) 2 2_554 ?
N4' Cu3 N4' 107.47(17) 1_455 2_554 ?
C4 Cu3 N4' 107.47(17) 1_455 2_554 ?
N1 Cu3 N4' 100.97(18) 2_565 2_554 ?
C1' Cu3 N4' 100.97(18) 2_565 2_554 ?
C2' Cu3 C4 103.14(19) 2 2_554 ?
N2 Cu3 C4 103.14(19) 2 2_554 ?
N4' Cu3 C4 107.47(17) 1_455 2_554 ?
C4 Cu3 C4 107.47(17) 1_455 2_554 ?
N1 Cu3 C4 100.97(18) 2_565 2_554 ?
C1' Cu3 C4 100.97(18) 2_565 2_554 ?
N4' Cu3 C4 0.0(4) 2_554 2_554 ?
C2' Cu3 Cu2 64.25(16) 2 . ?
N2 Cu3 Cu2 64.25(16) 2 . ?
N4' Cu3 Cu2 138.24(16) 1_455 . ?
C4 Cu3 Cu2 138.24(16) 1_455 . ?
N1 Cu3 Cu2 54.30(15) 2_565 . ?
C1' Cu3 Cu2 54.30(15) 2_565 . ?
N4' Cu3 Cu2 111.57(14) 2_554 . ?
C4 Cu3 Cu2 111.57(14) 2_554 . ?
C2' Cu3 Cu3 126.87(16) 2 2_454 ?
N2 Cu3 Cu3 126.87(16) 2 2_454 ?
N4' Cu3 Cu3 58.76(16) 1_455 2_454 ?
C4 Cu3 Cu3 58.76(16) 1_455 2_454 ?
N1 Cu3 Cu3 111.51(15) 2_565 2_454 ?
C1' Cu3 Cu3 111.51(15) 2_565 2_454 ?
N4' Cu3 Cu3 48.71(14) 2_554 2_454 ?
C4 Cu3 Cu3 48.71(14) 2_554 2_454 ?
Cu2 Cu3 Cu3 156.49(4) . 2_454 ?
C1 N1 Cu3 146.6(5) . 2_565 ?
C1 N1 Cu2 140.0(5) . 2_565 ?
Cu3 N1 Cu2 72.84(18) 2_565 2_565 ?
C2 N2 Cu3 172.0(5) . 2 ?
C2 N2 Cu2 118.9(4) . 2 ?
Cu3 N2 Cu2 68.84(17) 2 2 ?
C3 N3 Cu2 176.3(5) . . ?
C4 N4 Cu2 177.7(5) . . ?
N1 C1 Cu1 163.1(5) . . ?
N2 C2 Cu1 170.5(4) . . ?
N3 C3 Cu1 176.6(5) . . ?
N4 C4 Cu3 156.6(5) . 1_655 ?
N4 C4 Cu3 130.8(4) . 2_554 ?
Cu3 C4 Cu3 72.53(17) 1_655 2_554 ?
Cu1 O1 H1A 119.9 . . ?
Cu1 O1 H1B 120.1 . . ?
H1A O1 H1B 120.0 . . ?
Cu1 O2 H2A 120.1 . . ?
Cu1 O2 H2B 119.9 . . ?
H2A O2 H2B 120.0 . . ?
H3A O3 H3B 120.3 . . ?
H4A O4 H4B 115.6 . . ?
H5B O5 H5A 118.1 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.952(4) . ?
Cu1 C3 1.958(4) . ?
Cu1 C2 1.980(4) . ?
Cu1 C1 1.988(4) . ?
Cu1 O2 2.431(4) . ?
Cu2 N3 1.923(6) . ?
Cu2 N4 1.958(4) . ?
Cu2 C1' 2.137(5) 2_565 ?
Cu2 N1 2.137(5) 2_565 ?
Cu2 C2' 2.428(6) 2 ?
Cu2 N2 2.428(6) 2 ?
Cu2 Cu3 2.5139(12) . ?
Cu3 C2' 1.969(6) 2 ?
Cu3 N2 1.969(6) 2 ?
Cu3 N4' 2.014(5) 1_455 ?
Cu3 C4 2.014(5) 1_455 ?
Cu3 N1 2.097(6) 2_565 ?
Cu3 C1' 2.097(6) 2_565 ?
Cu3 N4' 2.292(5) 2_554 ?
Cu3 C4 2.292(5) 2_554 ?
Cu3 Cu3 2.5564(14) 2_454 ?
N1 C1 1.128(7) . ?
N1 Cu3 2.097(6) 2_565 ?
N1 Cu2 2.137(5) 2_565 ?
N2 C2 1.133(7) . ?
N2 Cu3 1.969(6) 2 ?
N2 Cu2 2.428(6) 2 ?
N3 C3 1.143(7) . ?
N4 C4 1.135(7) . ?
C4 Cu3 2.014(5) 1_655 ?
C4 Cu3 2.292(5) 2_554 ?
O1 H1A 0.8500 . ?
O1 H1B 0.8500 . ?
O2 H2A 0.8499 . ?
O2 H2B 0.8499 . ?
O3 H3A 0.8521 . ?
O3 H3B 0.8531 . ?
O4 H4A 0.8683 . ?
O4 H4B 0.9293 . ?
O5 H5B 0.8585 . ?
O5 H5A 0.8661 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N3 Cu2 Cu3 C2' -84.1(2) . . . 2 ?
N4 Cu2 Cu3 C2' 80.1(2) . . . 2 ?
C1' Cu2 Cu3 C2' -177.2(2) 2_565 . . 2 ?
N1 Cu2 Cu3 C2' -177.2(2) 2_565 . . 2 ?
N2 Cu2 Cu3 C2' 0.0 2 . . 2 ?
N3 Cu2 Cu3 N2 -84.1(2) . . . 2 ?
N4 Cu2 Cu3 N2 80.1(2) . . . 2 ?
C1' Cu2 Cu3 N2 -177.2(2) 2_565 . . 2 ?
N1 Cu2 Cu3 N2 -177.2(2) 2_565 . . 2 ?
C2' Cu2 Cu3 N2 0.0 2 . . 2 ?
N3 Cu2 Cu3 N4' 23.3(3) . . . 1_455 ?
N4 Cu2 Cu3 N4' -172.6(3) . . . 1_455 ?
C1' Cu2 Cu3 N4' -69.9(3) 2_565 . . 1_455 ?
N1 Cu2 Cu3 N4' -69.9(3) 2_565 . . 1_455 ?
C2' Cu2 Cu3 N4' 107.4(3) 2 . . 1_455 ?
N2 Cu2 Cu3 N4' 107.4(3) 2 . . 1_455 ?
N3 Cu2 Cu3 C4 23.3(3) . . . 1_455 ?
N4 Cu2 Cu3 C4 -172.6(3) . . . 1_455 ?
C1' Cu2 Cu3 C4 -69.9(3) 2_565 . . 1_455 ?
N1 Cu2 Cu3 C4 -69.9(3) 2_565 . . 1_455 ?
C2' Cu2 Cu3 C4 107.4(3) 2 . . 1_455 ?
N2 Cu2 Cu3 C4 107.4(3) 2 . . 1_455 ?
N3 Cu2 Cu3 N1 93.2(2) . . . 2_565 ?
N4 Cu2 Cu3 N1 -102.7(2) . . . 2_565 ?
C1' Cu2 Cu3 N1 0.0 2_565 . . 2_565 ?
C2' Cu2 Cu3 N1 177.2(2) 2 . . 2_565 ?
N2 Cu2 Cu3 N1 177.2(2) 2 . . 2_565 ?
N3 Cu2 Cu3 C1' 93.2(2) . . . 2_565 ?
N4 Cu2 Cu3 C1' -102.7(2) . . . 2_565 ?
N1 Cu2 Cu3 C1' 0.0 2_565 . . 2_565 ?
C2' Cu2 Cu3 C1' 177.2(2) 2 . . 2_565 ?
N2 Cu2 Cu3 C1' 177.2(2) 2 . . 2_565 ?
N3 Cu2 Cu3 N4' -178.7(2) . . . 2_554 ?
N4 Cu2 Cu3 N4' -14.6(2) . . . 2_554 ?
C1' Cu2 Cu3 N4' 88.2(2) 2_565 . . 2_554 ?
N1 Cu2 Cu3 N4' 88.2(2) 2_565 . . 2_554 ?
C2' Cu2 Cu3 N4' -94.6(2) 2 . . 2_554 ?
N2 Cu2 Cu3 N4' -94.6(2) 2 . . 2_554 ?
N3 Cu2 Cu3 C4 -178.7(2) . . . 2_554 ?
N4 Cu2 Cu3 C4 -14.6(2) . . . 2_554 ?
C1' Cu2 Cu3 C4 88.2(2) 2_565 . . 2_554 ?
N1 Cu2 Cu3 C4 88.2(2) 2_565 . . 2_554 ?
C2' Cu2 Cu3 C4 -94.6(2) 2 . . 2_554 ?
N2 Cu2 Cu3 C4 -94.6(2) 2 . . 2_554 ?
N3 Cu2 Cu3 Cu3 151.8(2) . . . 2_454 ?
N4 Cu2 Cu3 Cu3 -44.07(19) . . . 2_454 ?
C1' Cu2 Cu3 Cu3 58.66(19) 2_565 . . 2_454 ?
N1 Cu2 Cu3 Cu3 58.66(19) 2_565 . . 2_454 ?
C2' Cu2 Cu3 Cu3 -124.12(19) 2 . . 2_454 ?
N2 Cu2 Cu3 Cu3 -124.12(19) 2 . . 2_454 ?
