#------------------------------------------------------------------------------
#$Date: 2022-09-28 17:26:38 +0300 (Wed, 28 Sep 2022) $
#$Revision: 278245 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/15/2001506.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_2001506
loop_
_publ_author_name
'Černák, J.'
'Gérard, F.'
'Chomič, J.'
_publ_section_title
;catena-Poly[silver(I)-μ-(cyano-C:N)-cis-bis(2,2'-bipyridine-N,N')copper(II)-μ-(cyano-N:C)]
 dicyanoargentate(I) monohydrate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1294
_journal_page_last               1296
_journal_paper_doi               10.1107/S010827019300037X
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C20 H16 Cu1 N4 , 2Ag1 C2 N2 , H2 O1'
_chemical_formula_sum            'C24 H18 Ag2 Cu N8 O'
_chemical_formula_weight         713.74
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           'SHELX76 (C, H, N, O), IntTabIV (Cu, Ag)'
_cell_angle_alpha                97.09(2)
_cell_angle_beta                 109.44(2)
_cell_angle_gamma                77.890(10)
_cell_formula_units_Z            2
_cell_length_a                   11.302(2)
_cell_length_b                   11.8140(10)
_cell_length_c                   10.4570(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      14.90
_cell_measurement_theta_min      10.80
_cell_volume                     1285.2(3)
_diffrn_measurement_device       CAD-4L
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7093
_diffrn_reflns_av_R_equivalents  0.0199
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5169
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        <=+-2
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.35
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.844
_exptl_crystal_density_meas      1.85(2)
_exptl_crystal_density_method    flotation?
_exptl_crystal_description       parallelepiped
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         '1.14 (see below), 0.34'
_refine_diff_density_min         -0.45
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.1911
_refine_ls_hydrogen_treatment    refU
_refine_ls_number_parameters     344
_refine_ls_number_reflns         4308
_refine_ls_R_factor_obs          0.0291
_refine_ls_shift/esd_max         0.111
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 0.7148/[σ²(Fₒ)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0387
_reflns_number_observed          4308
_reflns_number_total             4891
_reflns_observed_criterion       F~o~>=4\s(F~o~)
_cod_data_source_file            ka1014.cif
_cod_data_source_block           ka1014_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 0.7148/[\s^2^(F~o~)]' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
0.7148/[\s^2^(F~o~)]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1285.2(5)
_cod_original_formula_sum        'C24 H18 Ag2 Cu1 N8 O1'
_cod_database_code               2001506
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ag(1) .0000 .0000 .0000
Ag(2) .0000 .5000 .0000
Ag(3) .04343(3) .24111(3) -.02406(4)
Cu -.19742(4) .29480(4) .32173(3)
O .5945(7) .1102(6) .7927(8)
N(1) -.3660(3) .3399(3) .1779(3)
N(2) -.2752(3) .4336(2) .4238(3)
N(3) -.0401(3) .2506(2) .4834(3)
N(4) -.2504(3) .1570(3) .4102(3)
N(5) -.1249(3) .1788(3) .1984(3)
N(6) -.0908(4) .4430(3) .2408(4)
N(7) .3243(5) .1569(6) .1750(7)
N(8) -.2417(4) .2872(4) -.2273(5)
C(11) -.4467(3) .4287(3) .2147(4)
C(12) -.5713(4) .4610(4) .1316(4)
C(13) -.6120(4) .4022(4) .0064(5)
C(14) -.5286(4) .3132(4) -.0310(5)
C(15) -.4053(4) .2844(4) .0577(4)
C(21) -.3924(3) .4864(3) .3506(4)
C(22) -.4560(4) .5871(3) .4005(5)
C(23) -.3971(4) .6324(4) .5297(5)
C(24) -.2795(4) .5770(4) .6048(5)
C(25) -.2213(4) .4773(3) .5483(4)
C(31) -.0392(3) .1652(3) .5602(3)
C(32) .0672(4) .1297(3) .6687(4)
C(33) .1732(4) .1826(4) .7012(4)
C(34) .1707(4) .2693(4) .6243(4)
C(35) .0631(4) .3003(3) .5158(4)
C(41) -.1569(3) .1144(3) .5202(4)
C(42) -.1702(4) .0301(3) .5921(4)
C(43) -.2844(5) -.0140(4) .5462(5)
C(44) -.3787(4) .0270(4) .4330(5)
C(45) -.3585(4) .1135(4) .3679(4)
C(5) -.0824(4) .1126(3) .1289(4)
C(6) -.0568(4) .4662(3) .1591(4)
C(7) .2279(5) .1900(4) .1030(6)
C(8) -.1413(5) .2730(4) -.1584(5)
H(12) -.6353 .5313 .1635
H(13) -.7081 .4263 -.0609
H(14) -.5584 .2660 -.1280
H(15) -.3399 .2140 .0280
H(22) -.5491 .6290 .3401
H(23) -.4437 .7107 .5708
H(24) -.2330 .6105 .7060
H(25) -.1287 .4339 .6078
H(32) .0681 .0608 .7282
H(33) .2565 .1557 .7862
H(34) .2513 .3125 .6481
H(35) .0620 .3676 .4541
H(42) -.0944 -.0013 .6817
H(43) -.2974 -.0802 .6003
H(44) -.4665 -.0067 .3949
H(45) -.4335 .1469 .2789
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Ag(1) C(5) N(5) . . . 176.4(4) yes
Ag(3) C(7) N(7) . . . 175.1(6) yes
C(5) Ag(1) C(5) . . 2 180 yes
C(7) Ag(3) C(8) . . . 173.6(2) yes
C(5) N(5) Cu . . . 179.4(3) yes
N(1) Cu N(2) . . . 80.80(10) yes
N(1) Cu N(4) . . . 97.80(10) yes
N(1) Cu N(6) . . . 92.20(10) yes
Ag(2) C(6) N(6) . . . 176.1(4) yes
Ag(3) C(8) N(8) . . . 177.0(5) yes
C(6) Ag(2) C(6) . . 3 180 yes
C(6) N(6) Cu . . . 147.2(4) yes
N(1) Cu N(3) . . . 172.80(10) yes
N(1) Cu N(5) . . . 94.10(10) yes
N(2) Cu N(3) . . . 94.40(10) yes
N(2) Cu N(4) . . . 96.90(10) yes
N(2) Cu N(6) . . . 87.20(10) yes
N(3) Cu N(5) . . . 91.50(10) yes
N(4) Cu N(5) . . . 92.20(10) yes
N(5) Cu N(6) . . . 84.40(10) yes
Cu N(1) C(11) . . . 115.2(3) yes
Cu N(1) C(15) . . . 125.4(3) yes
C(11) N(1) C(15) . . . 119.2(4) yes
N(1) C(11) C(12) . . . 121.6(4) yes
C(11) C(12) C(13) . . . 118.9(4) yes
C(12) C(13) C(14) . . . 119.0(5) yes
C(13) C(14) C(15) . . . 119.2(4) yes
C(14) C(15) N(1) . . . 122.1(4) yes
N(1) C(11) C(21) . . . 114.9(3) yes
C(12) C(11) C(21) . . . 123.5(4) yes
Cu N(2) C(21) . . . 113.9(2) yes
Cu N(2) C(25) . . . 127.3(3) yes
C(21) N(2) C(25) . . . 118.8(3) yes
N(2) C(21) C(22) . . . 121.7(4) yes
C(21) C(22) C(23) . . . 118.5(4) yes
C(22) C(23) C(24) . . . 119.5(4) yes
C(23) C(24) C(25) . . . 118.9(4) yes
C(24) C(25) N(2) . . . 122.5(4) yes
N(2) C(21) C(11) . . . 114.9(3) yes
C(22) C(21) C(11) . . . 123.4(4) yes
N(2) Cu N(5) . . . 170.00(10) yes
N(3) Cu N(4) . . . 77.40(10) yes
N(3) Cu N(6) . . . 92.90(10) yes
N(4) Cu N(6) . . . 169.90(10) yes
Cu N(3) C(31) . . . 118.2(3) yes
Cu N(3) C(35) . . . 122.9(3) yes
C(31) N(3) C(35) . . . 118.9(3) yes
N(3) C(31) C(32) . . . 120.3(4) yes
C(31) C(32) C(33) . . . 119.9(4) yes
C(32) C(33) C(34) . . . 119.3(4) yes
C(33) C(34) C(35) . . . 118.6(4) yes
C(34) C(35) N(3) . . . 122.9(4) yes
N(3) C(31) C(41) . . . 116.4(3) yes
C(32) C(31) C(41) . . . 123.3(3) yes
Cu N(4) C(41) . . . 112.4(3) yes
Cu N(4) C(45) . . . 129.2(3) yes
C(41) N(4) C(45) . . . 118.4(3) yes
N(4) C(41) C(42) . . . 122.1(4) yes
C(41) C(42) C(43) . . . 118.5(4) yes
C(42) C(43) C(44) . . . 119.7(5) yes
C(43) C(44) C(45) . . . 118.1(5) yes
C(44) C(45) N(4) . . . 123.2(4) yes
N(4) C(41) C(31) . . . 115.6(3) yes
C(42) C(41) C(31) . . . 122.3(4) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Ag(1) Ag(3) 3.0439(4) yes
Ag(1) C(5) 2.080(4) yes
Ag(2) C(6) 2.078(5) yes
Ag(3) C(7) 2.074(5) yes
Ag(3) C(8) 2.079(4) yes
Cu N(1) 2.010(3) yes
Cu N(3) 2.030(3) yes
Cu N(5) 2.003(3) yes
N(1) C(11) 1.347(5) yes
N(1) C(15) 1.325(5) yes
C(11) C(12) 1.388(5) yes
C(12) C(13) 1.385(6) yes
C(13) C(14) 1.369(7) yes
C(14) C(15) 1.392(5) yes
C(11) C(21) 1.489(5) yes
N(2) C(21) 1.352(4) yes
N(2) C(25) 1.331(5) yes
C(21) C(22) 1.393(5) yes
C(22) C(23) 1.389(6) yes
C(23) C(24) 1.371(6) yes
C(24) C(25) 1.389(6) yes
Ag(2) Ag(3) 2.9866(4) yes
C(5) N(5) 1.142(5) yes
C(6) N(6) 1.130(7) yes
C(7) N(7) 1.120(7) yes
C(8) N(8) 1.114(6) yes
Cu N(2) 2.046(3) yes
Cu N(4) 2.239(4) yes
Cu N(6) 2.676(5) yes
N(3) C(31) 1.363(5) yes
N(3) C(35) 1.340(5) yes
C(31) C(32) 1.381(4) yes
C(32) C(33) 1.390(6) yes
C(33) C(34) 1.368(7) yes
C(34) C(35) 1.377(5) yes
C(31) C(41) 1.486(5) yes
N(4) C(41) 1.344(4) yes
N(4) C(45) 1.342(6) yes
C(41) C(42) 1.380(6) yes
C(42) C(43) 1.406(7) yes
C(43) C(44) 1.363(6) yes
C(44) C(45) 1.390(8) yes
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1 'Vaitkus, Antanas' 2022-09-28T17:25:00+03:00
;
 Removed the extra '-x,1-y,-z' symmetry operation from the space group
 symmetry operation list and updated space group information.
;
