#------------------------------------------------------------------------------
#$Date: 2019-11-28 12:36:49 +0200 (Thu, 28 Nov 2019) $
#$Revision: 243827 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/23/7702331.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_7702331
loop_
_publ_author_name
'Krautscheid, Harald'
'Emig, Norbert'
'Klaassen, Nicole'
'Seringer, Petra'
_publ_section_title
;
 Thiocyanato complexes of the coinage metals: synthesis and crystal
 structures of the polymeric pyridine complexes
 [Ag xCuy(SCN)x + y(py)z]
;
_journal_issue                   18
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3071
_journal_paper_doi               10.1039/a803468k
_journal_year                    1998
_chemical_formula_structural     '[AgCu(SCN)2(NC5H5)4]'
_chemical_formula_sum            'C22 H20 Ag Cu N6 S2'
_chemical_formula_weight         603.97
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 110.686(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.3250(7)
_cell_length_b                   10.9567(5)
_cell_length_c                   17.1474(7)
_cell_measurement_reflns_used    70
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      10
_cell_volume                     2517.9(2)
_computing_cell_refinement       'STOE STADI4 software'
_computing_data_collection       'STOE STADI4 software'
_computing_data_reduction        'STOE XRED'
_computing_molecular_graphics    SCHAKAL92
_computing_structure_refinement  'SHELXL-92 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measurement_device       'STOE STADI IV'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_av_sigmaI/netI    0.0284
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            6953
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.60
_diffrn_standards_decay_%        <2%
_diffrn_standards_interval_time  '2 h'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.809
_exptl_absorpt_correction_type   'Psi scans'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         .298
_refine_diff_density_min         -.384
_refine_diff_density_rms         .053
_refine_ls_extinction_coef       0.0
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²l³/sin(2q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.092
_refine_ls_goodness_of_fit_obs   1.061
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         4893
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.136
_refine_ls_restrained_S_obs      1.061
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_obs          0.0253
_refine_ls_shift/esd_max         -0.008
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[s²(Fo²)+( 0.0153P)²+1.6730P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0624
_refine_ls_wR_factor_obs         0.0535
_reflns_number_observed          4182
_reflns_number_total             4920
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            k803468.txt
_cod_data_source_block           ag7p
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_refine_ls_weighting_scheme' value 'calc
w=1/[s^2^(Fo^2^)+( 0.0153P)^2^+1.6730P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. A new data item '_refine_ls_weighting_details' was
created with the value set to 'w=1/[s^2^(Fo^2^)+(
0.0153P)^2^+1.6730P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7702331
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
Ag1 Ag 0.307964(15) 0.54826(2) 0.699735(14) 0.04422(7) Uani 1 d .
Cu1 Cu 0.65880(2) 0.28054(3) 0.71899(2) 0.04424(10) Uani 1 d .
S1 S 0.43335(5) 0.60800(6) 0.62897(4) 0.0420(2) Uani 1 d .
C1 C 0.5182(2) 0.5005(2) 0.6660(2) 0.0360(5) Uani 1 d .
N1 N 0.5788(2) 0.4270(2) 0.6910(2) 0.0440(5) Uani 1 d .
S2 S 0.38157(6) 0.45381(7) 0.84153(5) 0.0586(2) Uani 1 d .
C2 C 0.3200(2) 0.3236(2) 0.8256(2) 0.0366(5) Uani 1 d .
N2 N 0.2785(2) 0.2317(2) 0.81594(15) 0.0491(6) Uani 1 d .
N3 N 0.1854(2) 0.4381(2) 0.59513(15) 0.0476(5) Uani 1 d .
C3 C 0.1471(2) 0.4929(3) 0.5218(2) 0.0657(9) Uani 1 d .
H3 H 0.1623(2) 0.5757(3) 0.5182(2) 0.079 Uiso 1 calc R
C4 C 0.0863(3) 0.4354(4) 0.4503(2) 0.0762(10) Uani 1 d .
H4 H 0.0609(3) 0.4778(4) 0.3995(2) 0.091 Uiso 1 calc R
C5 C 0.0641(3) 0.3146(4) 0.4556(2) 0.0732(10) Uani 1 d .
H5 H 0.0234(3) 0.2723(4) 0.4081(2) 0.088 Uiso 1 calc R
C6 C 0.1016(3) 0.2572(3) 0.5301(2) 0.0705(10) Uani 1 d .
H6 H 0.0867(3) 0.1747(3) 0.5352(2) 0.085 Uiso 1 calc R
C7 C 0.1622(2) 0.3218(3) 0.5987(2) 0.0586(8) Uani 1 d .
H7 H 0.1881(2) 0.2812(3) 0.6502(2) 0.070 Uiso 1 calc R
N4 N 0.7438(2) 0.2577(2) 0.84270(14) 0.0421(5) Uani 1 d .
C8 C 0.7592(2) 0.3469(3) 0.8983(2) 0.0551(7) Uani 1 d .
H8 H 0.7288(2) 0.4230(3) 0.8806(2) 0.066 Uiso 1 calc R
C9 C 0.8183(3) 0.3324(4) 0.9814(2) 0.0778(11) Uani 1 d .
H9 H 0.8277(3) 0.3975(4) 1.0191(2) 0.093 Uiso 1 calc R
C10 C 0.8630(3) 0.2218(4) 1.0078(2) 0.0758(10) Uani 1 d .
H10 H 0.9038(3) 0.2101(4) 1.0638(2) 0.091 Uiso 1 calc R
C11 C 0.8477(2) 0.1297(3) 0.9523(2) 0.0641(9) Uani 1 d .
H11 H 0.8773(2) 0.0529(3) 0.9690(2) 0.077 Uiso 1 calc R
C12 C 0.7882(2) 0.1504(3) 0.8709(2) 0.0544(7) Uani 1 d .
H12 H 0.7779(2) 0.0858(3) 0.8327(2) 0.065 Uiso 1 calc R
N5 N 0.74295(15) 0.2367(2) 0.64810(13) 0.0391(5) Uani 1 d .
C13 C 0.7017(2) 0.2275(3) 0.5654(2) 0.0537(7) Uani 1 d .
H13 H 0.6341(2) 0.2488(3) 0.5399(2) 0.064 Uiso 1 calc R
C14 C 0.7522(2) 0.1888(3) 0.5155(2) 0.0628(9) Uani 1 d .
H14 H 0.7196(2) 0.1836(3) 0.4575(2) 0.075 Uiso 1 calc R
C15 C 0.8504(3) 0.1576(3) 0.5510(2) 0.0627(8) Uani 1 d .
H15 H 0.8865(3) 0.1303(3) 0.5181(2) 0.075 Uiso 1 calc R
C16 C 0.8949(2) 0.1671(3) 0.6355(2) 0.0639(9) Uani 1 d .
H16 H 0.9626(2) 0.1473(3) 0.6617(2) 0.077 Uiso 1 calc R
C17 C 0.8390(2) 0.2063(3) 0.6817(2) 0.0513(7) Uani 1 d .
H17 H 0.8702(2) 0.2119(3) 0.7399(2) 0.062 Uiso 1 calc R
N6 N 0.5549(2) 0.1376(2) 0.69718(15) 0.0436(5) Uani 1 d .
C18 C 0.4770(2) 0.1477(3) 0.7219(2) 0.0484(7) Uani 1 d .
H18 H 0.4636(2) 0.2237(3) 0.7411(2) 0.058 Uiso 1 calc R
C19 C 0.4151(2) 0.0505(3) 0.7202(2) 0.0631(9) Uani 1 d .
H19 H 0.3611(2) 0.0608(3) 0.7386(2) 0.076 Uiso 1 calc R
C20 C 0.4322(2) -0.0600(3) 0.6920(2) 0.0627(9) Uani 1 d .
H20 H 0.3914(2) -0.1274(3) 0.6916(2) 0.075 Uiso 1 calc R
C21 C 0.5107(3) -0.0710(3) 0.6640(3) 0.0702(10) Uani 1 d .
H21 H 0.5238(3) -0.1455(3) 0.6426(3) 0.084 Uiso 1 calc R
C22 C 0.5692(2) 0.0294(3) 0.6681(2) 0.0621(9) Uani 1 d .
H22 H 0.6230(2) 0.0212(3) 0.6492(2) 0.075 Uiso 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C .0033 .0016 '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'
Cu Cu .3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S .1246 .1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -.8971 1.1015 '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
N2 Ag1 N3 97.58(8) 2_556 .
N2 Ag1 S2 119.55(6) 2_556 .
N3 Ag1 S2 118.22(6) . .
N2 Ag1 S1 99.03(6) 2_556 .
N3 Ag1 S1 103.14(6) . .
S2 Ag1 S1 115.87(3) . .
N1 Cu1 N5 117.98(9) . .
N1 Cu1 N4 116.16(10) . .
N5 Cu1 N4 109.02(8) . .
N1 Cu1 N6 104.75(9) . .
N5 Cu1 N6 104.35(9) . .
N4 Cu1 N6 102.53(9) . .
C1 S1 Ag1 100.24(9) . .
N1 C1 S1 178.3(2) . .
C1 N1 Cu1 167.9(2) . .
C2 S2 Ag1 100.31(9) . .
N2 C2 S2 178.5(2) . .
C2 N2 Ag1 177.8(2) . 2_546
C7 N3 C3 117.0(3) . .
C7 N3 Ag1 126.2(2) . .
C3 N3 Ag1 116.0(2) . .
N3 C3 C4 123.8(3) . .
C5 C4 C3 118.1(4) . .
C6 C5 C4 119.1(3) . .
C5 C6 C7 119.0(3) . .
N3 C7 C6 123.0(3) . .
C8 N4 C12 116.6(3) . .
C8 N4 Cu1 122.6(2) . .
C12 N4 Cu1 120.7(2) . .
N4 C8 C9 122.6(3) . .
C10 C9 C8 119.1(3) . .
C11 C10 C9 119.2(3) . .
C10 C11 C12 118.7(3) . .
N4 C12 C11 123.8(3) . .
C17 N5 C13 116.3(2) . .
C17 N5 Cu1 122.4(2) . .
C13 N5 Cu1 121.1(2) . .
N5 C13 C14 123.7(3) . .
C15 C14 C13 119.2(3) . .
C14 C15 C16 118.5(3) . .
C15 C16 C17 119.0(3) . .
N5 C17 C16 123.3(3) . .
C22 N6 C18 116.8(2) . .
C22 N6 Cu1 122.6(2) . .
C18 N6 Cu1 120.1(2) . .
N6 C18 C19 122.3(3) . .
C20 C19 C18 120.0(3) . .
C19 C20 C21 118.4(3) . .
C22 C21 C20 118.2(3) . .
N6 C22 C21 124.2(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N2 2.326(2) 2_556
Ag1 N3 2.352(2) .
Ag1 S2 2.5066(8) .
Ag1 S1 2.5821(7) .
Cu1 N1 1.932(2) .
Cu1 N5 2.049(2) .
Cu1 N4 2.054(2) .
Cu1 N6 2.101(2) .
S1 C1 1.650(3) .
C1 N1 1.150(3) .
S2 C2 1.648(3) .
C2 N2 1.151(3) .
N2 Ag1 2.326(2) 2_546
N3 C7 1.324(4) .
N3 C3 1.325(4) .
C3 C4 1.379(5) .
C4 C5 1.372(5) .
C5 C6 1.353(5) .
C6 C7 1.386(4) .
N4 C8 1.329(4) .
N4 C12 1.342(4) .
C8 C9 1.385(5) .
C9 C10 1.371(5) .
C10 C11 1.351(5) .
C11 C12 1.373(4) .
N5 C17 1.332(3) .
N5 C13 1.333(3) .
C13 C14 1.368(4) .
C14 C15 1.364(5) .
C15 C16 1.364(4) .
C16 C17 1.380(4) .
N6 C22 1.330(4) .
N6 C18 1.332(3) .
C18 C19 1.379(4) .
C19 C20 1.359(5) .
C20 C21 1.373(5) .
C21 C22 1.370(4) .
