#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1100759.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
_publ_requested_journal               'Inorg. Chem.'
_publ_section_title
;
A Unique Cyanide-Bridged Three-dimensional (3-D)
Copper(II)¨CCopper(I) Mixed-Valence Polymer Containing
1-D Water Tapes with Cyclic Pentamer Units

Miao Du
  College of Chemistry and Life Science, Tianjin Normal University,
  Tianjin 300074,China
;
_chemical_formula_sum     'C4 H10 Cu3 N4 O5'
_chemical_formula_weight          384.78
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'
_symmetry_cell_setting            Triclinic
_symmetry_space_group_name_H-M    P-1
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, -y, -z'
_cell_length_a                    6.720(2)
_cell_length_b                    9.494(3)
_cell_length_c                    10.682(3)
_cell_angle_alpha                 111.979(4)
_cell_angle_beta                  96.879(5)
_cell_angle_gamma                 106.678(5)
_cell_volume                      585.3(3)
_cell_formula_units_Z             2
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     988
_cell_measurement_theta_min       3.82
_cell_measurement_theta_max       26.33
_exptl_crystal_description        Block
_exptl_crystal_colour             Green
_exptl_crystal_size_max           0.20
_exptl_crystal_size_mid           0.18
_exptl_crystal_size_min           0.14
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     2.183
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              378
_exptl_absorpt_coefficient_mu     5.411
_exptl_absorpt_correction_type    MULTI-SCAN
_exptl_absorpt_correction_T_min   0.540125
_exptl_absorpt_correction_T_max   1.000000
_exptl_absorpt_process_details    SADABS
_diffrn_ambient_temperature       293(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'fine-focus sealed tube'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device_type   'CCD area detector'
_diffrn_measurement_method        'phi and omega scans'
_diffrn_detector_area_resol_mean  ?
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             3023
_diffrn_reflns_av_R_equivalents   0.0201
_diffrn_reflns_av_sigmaI/netI     0.0369
_diffrn_reflns_limit_h_min        -7
_diffrn_reflns_limit_h_max        7
_diffrn_reflns_limit_k_min        -8
_diffrn_reflns_limit_k_max        11
_diffrn_reflns_limit_l_min        -12
_diffrn_reflns_limit_l_max        11
_diffrn_reflns_theta_min          2.48
_diffrn_reflns_theta_max          25.00
_reflns_number_total              2041
_reflns_number_gt                 1764
_reflns_threshold_expression      >2sigma(I)
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
 'calc w=1/[\s^2^(Fo^2^)+(0.0613P)^2^+1.4445P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     mixed
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          2041
_refine_ls_number_parameters      145
_refine_ls_number_restraints      9
_refine_ls_R_factor_all           0.0461
_refine_ls_R_factor_gt            0.0387
_refine_ls_wR_factor_ref          0.1094
_refine_ls_wR_factor_gt           0.1041
_refine_ls_goodness_of_fit_ref    1.047
_refine_ls_restrained_S_all       1.070
_refine_ls_shift/su_max           0.000
_refine_ls_shift/su_mean          0.000
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_site_aniso_label
 _atom_site_aniso_U_11
 _atom_site_aniso_U_22
 _atom_site_aniso_U_33
 _atom_site_aniso_U_23
 _atom_site_aniso_U_13
 _atom_site_aniso_U_12
Cu1 0.0381(4) 0.0166(3) 0.0174(3) 0.0094(3) 0.0064(3) 0.0150(3)
Cu2 0.0295(4) 0.0294(4) 0.0188(3) 0.0093(3) 0.0092(3) 0.0154(3)
Cu3 0.0252(4) 0.0213(4) 0.0292(4) 0.0151(3) 0.0083(3) 0.0132(3)
N1 0.040(3) 0.041(3) 0.029(3) 0.018(2) 0.016(2) 0.022(3)
N2 0.036(3) 0.036(3) 0.029(3) 0.012(2) 0.011(2) 0.013(3)
N3 0.033(3) 0.034(3) 0.044(3) 0.020(3) 0.012(2) 0.016(2)
N4 0.021(2) 0.026(2) 0.024(2) 0.013(2) 0.015(2) 0.016(2)
C1' 0.040(3) 0.041(3) 0.029(3) 0.018(2) 0.016(2) 0.022(3)
C2' 0.036(3) 0.036(3) 0.029(3) 0.012(2) 0.011(2) 0.013(3)
C3' 0.033(3) 0.034(3) 0.044(3) 0.020(3) 0.012(2) 0.016(2)
C4' 0.021(2) 0.026(2) 0.024(2) 0.013(2) 0.015(2) 0.016(2)
C1 0.033(3) 0.009(2) 0.026(2) 0.0109(19) 0.005(2) 0.0106(19)
C2 0.033(3) 0.013(2) 0.026(2) 0.0154(19) 0.009(2) 0.016(2)
C3 0.040(3) 0.020(2) 0.010(2) 0.0066(18) 0.007(2) 0.014(2)
C4 0.037(3) 0.024(3) 0.042(3) 0.017(2) 0.012(3) 0.013(2)
N1' 0.033(3) 0.009(2) 0.026(2) 0.0109(19) 0.005(2) 0.0106(19)
N2' 0.033(3) 0.013(2) 0.026(2) 0.0154(19) 0.009(2) 0.016(2)
N3' 0.040(3) 0.020(2) 0.010(2) 0.0066(18) 0.007(2) 0.014(2)
N4' 0.037(3) 0.024(3) 0.042(3) 0.017(2) 0.012(3) 0.013(2)
O1 0.070(3) 0.047(3) 0.019(2) 0.0075(19) 0.006(2) 0.034(2)
O2 0.046(3) 0.040(2) 0.059(3) 0.029(2) 0.023(2) 0.020(2)
O3 0.046(3) 0.044(3) 0.053(3) 0.027(2) 0.007(2) 0.017(2)
O4 0.097(5) 0.150(8) 0.110(6) 0.062(6) 0.038(5) 0.067(6)
O5 0.096(5) 0.128(7) 0.111(6) 0.050(6) 0.036(5) 0.033(5)
_cod_database_code 1100759