#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/06/2200655.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2200655
loop_
_publ_author_name
'Albada, Gerard A. van'
'Mutikainen, Ilpo'
'Turpeinen, Urho'
'Reedijk, Jan'
_publ_section_title
catena-Poly[[dicyanamidobis(3-hydroxypyridine-N)copper(II)]-μ-dicyanamido]
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m421
_journal_page_last               m423
_journal_paper_doi               10.1107/S160053680101460X
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Cu (C2 N3)2 (C5 H5 N O)2]'
_chemical_formula_moiety         'C14 H10 Cu N8 O2'
_chemical_formula_sum            'C14 H10 Cu N8 O2'
_chemical_formula_weight         385.84
_chemical_name_systematic
;
catena-Poly[[dicyanamidobis(3-hydroxypyridine-N)copper(II)]-μ-dicyanamido]
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.266(2)
_cell_length_b                   13.925(3)
_cell_length_c                   30.327(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      27
_cell_measurement_theta_min      12
_cell_volume                     3068.5(12)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1985)'
_computing_data_reduction        'XCAD4 (Harms, 1996)'
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1994)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full .869
_diffrn_measured_fraction_theta_max .869
_diffrn_measurement_device_type  'Enraf-nonius CAD-4'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  .1000
_diffrn_reflns_av_sigmaI/netI    .0241
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            2780
_diffrn_reflns_theta_full        66.91
_diffrn_reflns_theta_max         66.91
_diffrn_reflns_theta_min         2.91
_diffrn_standards_decay_%        .0
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.275
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  .755
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          .50
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .08
_refine_diff_density_max         .324
_refine_diff_density_min         -.964
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .810
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         2723
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .810
_refine_ls_R_factor_all          .0543
_refine_ls_R_factor_gt           .0407
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0878P)²+8.7618P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1198
_reflns_number_gt                2241
_reflns_number_total             2723
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            cv6054.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0878P)^2^+8.7618P] where P = (Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0878P)^2^+8.7618P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2200655
_cod_database_fobs_code          2200655
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Cu1 .11022(6) .14599(3) .130442(13) .01939(17) Uani d . 1 . . Cu
N11 .1003(4) .19606(19) .06788(8) .0229(6) Uani d . 1 . . N
C12 .0875(4) .1339(2) .03419(10) .0240(7) Uani d . 1 . . C
H12A .0817 .0670 .0402 .029 Uiso calc R 1 . . H
C13 .0826(5) .1652(2) -.00915(10) .0258(7) Uani d . 1 . . C
H13A .0744 .1198 -.0330 .031 Uiso d P .25 . . H
C14 .0892(5) .2626(2) -.01816(10) .0288(7) Uani d . 1 . . C
H14A .0864 .2854 -.0477 .035 Uiso calc R 1 . . H
C15 .0998(5) .3258(2) .01689(11) .0309(8) Uani d . 1 . . C
H15A .1028 .3941 .0116 .037 Uiso d P .75 . . H
C16 .1066(5) .2905(2) .05945(10) .0280(7) Uani d . 1 . . C
H16A .1160 .3343 .0834 .034 Uiso calc R 1 . . H
O17 .0654(4) .09604(19) -.04008(8) .0261(7) Uani d P .75 . . O
H17A .0876 .1193 -.0651 .039 Uiso calc PR .75 . . H
O171 .1309(19) .4214(8) .0094(4) .057(3) Uani d P .25 . . O
H171 .1392 .4312 -.0178 .085 Uiso calc PR .25 . . H
N21 .1136(3) .09834(19) .19294(8) .0212(5) Uani d . 1 . . N
C22 .0691(4) .0064(2) .20051(10) .0229(6) Uani d . 1 . . C
H22A .0419 -.0340 .1761 .027 Uiso calc R 1 . . H
C23 .0611(4) -.0321(2) .24258(10) .0241(7) Uani d . 1 . . C
C24 .1007(5) .0281(3) .27804(10) .0282(7) Uani d . 1 . . C
H24A .0942 .0048 .3074 .034 Uiso calc R 1 . . H
C25 .1490(5) .1215(3) .26978(11) .0287(7) Uani d . 1 . . C
H25A .1790 .1630 .2936 .034 Uiso calc R 1 . . H
C26 .1544(4) .1556(2) .22707(10) .0230(6) Uani d . 1 . . C
H26A .1875 .2206 .2218 .028 Uiso calc R 1 . . H
O27 .0140(4) -.12552(15) .24642(8) .0361(6) Uani d . 1 . . O
H27A .0328 -.1439 .2724 .054 Uiso calc R 1 . . H
N1 -.4039(4) .0225(3) .08212(9) .0368(8) Uani d . 1 . . N
C1 -.2654(4) .0571(2) .10424(9) .0215(6) Uani d . 1 . . C
N2 -.1348(4) .0875(2) .11995(8) .0255(6) Uani d . 1 . . N
C2 -.5689(4) .0191(2) .09899(9) .0221(7) Uani d . 1 . . C
N3 -.7200(4) .0127(2) .11002(9) .0289(6) Uani d . 1 . . N
N4 .6075(4) .3220(2) .12620(9) .0260(6) Uani d . 1 . . N
C3 .4645(5) .2703(2) .13617(9) .0215(6) Uani d . 1 . . C
N5 .3280(4) .2293(2) .14094(8) .0276(6) Uani d . 1 . . N
C4 .7622(5) .3143(2) .14901(9) .0224(6) Uani d . 1 . . C
N6 .9038(4) .3123(2) .16638(10) .0334(7) Uani d . 1 . . N
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C .0181 .0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N .0311 .0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O .0492 .0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 .5888 '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_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N2 Cu1 N5 . 168.50(12) yes
N2 Cu1 N21 . 91.54(11) yes
N5 Cu1 N21 . 91.83(10) yes
N2 Cu1 N11 . 87.64(11) yse
N5 Cu1 N11 . 88.71(11) yes
N21 Cu1 N11 . 178.38(11) yes
N2 Cu1 N3 1_655 96.10(11) yes
N5 Cu1 N3 1_655 94.96(11) yes
N21 Cu1 N3 1_655 88.91(10) yes
N11 Cu1 N3 1_655 92.56(10) yes
C16 N11 C12 . 119.3(3) no
C16 N11 Cu1 . 121.1(2) no
C12 N11 Cu1 . 119.6(2) no
N11 C12 C13 . 121.4(3) no
N11 C12 H12A . 119.3 no
C13 C12 H12A . 119.3 no
O17 C13 C14 . 124.4(3) no
O17 C13 C12 . 115.9(3) no
C14 C13 C12 . 119.7(3) no
O17 C13 H13A . 4.8 no
C14 C13 H13A . 119.9 no
C12 C13 H13A . 120.4 no
C15 C14 C13 . 118.3(3) no
C15 C14 H14A . 120.9 no
C13 C14 H14A . 120.9 no
O171 C15 C14 . 120.1(5) no
O171 C15 C16 . 119.6(5) no
C14 C15 C16 . 119.6(3) no
O171 C15 H15A . 8.2 no
C14 C15 H15A . 120.0 no
C16 C15 H15A . 120.4 no
N11 C16 C15 . 121.7(3) no
N11 C16 H16A . 119.1 no
C15 C16 H16A . 119.1 no
C13 O17 H13A . 11.6 no
C13 O17 H17A . 109.5 no
H13A O17 H17A . 97.9 no
C15 O171 H15A . 18.5 no
C15 O171 H171 . 109.5 no
H15A O171 H171 . 108.8 no
C22 N21 C26 . 119.3(3) no
C22 N21 Cu1 . 118.3(2) no
C26 N21 Cu1 . 122.4(2) no
N21 C22 C23 . 122.5(3) no
N21 C22 H22A . 118.8 no
C23 C22 H22A . 118.8 no
O27 C23 C22 . 117.5(3) no
O27 C23 C24 . 124.4(3) no
C22 C23 C24 . 118.1(3) no
C25 C24 C23 . 118.8(3) no
C25 C24 H24A . 120.6 no
C23 C24 H24A . 120.6 no
C24 C25 C26 . 120.4(3) no
C24 C25 H25A . 119.8 no
C26 C25 H25A . 119.8 no
N21 C26 C25 . 120.9(3) no
N21 C26 H26A . 119.5 no
C25 C26 H26A . 119.5 no
C23 O27 H27A . 109.5 no
C1 N1 C2 . 121.4(3) no
N2 C1 N1 . 173.4(3) no
C1 N2 Cu1 . 164.6(2) no
N3 C2 N1 . 173.4(3) no
C2 N3 Cu1 1_455 121.6(2) no
C3 N4 C4 . 120.8(3) no
N5 C3 N4 . 172.2(3) no
C3 N5 Cu1 . 162.4(2) no
N6 C4 N4 . 174.4(3) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 N2 . 1.983(3) yes
Cu1 N5 . 1.988(3) yes
Cu1 N21 . 2.008(3) yes
Cu1 N11 . 2.023(3) yes
Cu1 N3 1_655 2.313(3) yes
N11 C16 . 1.340(4) no
N11 C12 . 1.343(4) no
C12 C13 . 1.386(4) no
C12 H12A . .9500 no
C13 O17 . 1.351(4) no
C13 C14 . 1.384(5) no
C13 H13A . .9622 no
C14 C15 . 1.382(5) no
C14 H14A . .9500 no
C15 O171 . 1.369(12) no
C15 C16 . 1.382(4) no
C15 H15A . .9653 no
C16 H16A . .9500 no
O17 H13A . .4001 no
O17 H17A . .8400 no
O171 H15A . .4357 no
O171 H171 . .8400 no
N21 C22 . 1.341(4) no
N21 C26 . 1.340(4) no
C22 C23 . 1.385(4) no
C22 H22A . .9500 no
C23 O27 . 1.351(4) no
C23 C24 . 1.393(4) no
C24 C25 . 1.370(5) no
C24 H24A . .9500 no
C25 C26 . 1.380(5) no
C25 H25A . .9500 no
C26 H26A . .9500 no
O27 H27A . .8400 no
N1 C1 . 1.302(4) no
N1 C2 . 1.305(4) no
C1 N2 . 1.144(4) no
C2 N3 . 1.151(4) no
N3 Cu1 1_455 2.313(3) no
N4 C3 . 1.300(4) no
N4 C4 . 1.325(4) no
C3 N5 . 1.153(4) no
C4 N6 . 1.156(4) no
