#------------------------------------------------------------------------------
#$Date: 2020-03-27 11:18:32 +0100 (vie 27 de mar de 2020) $
#$Revision: 249787 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/44/2224407.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_2224407
loop_
_publ_author_name
'Zhang, Jinfang'
_publ_section_title
catena-Poly[[bis[(dicyanamido)silver(I)](Ag---Ag)]-μ₂-4,4'-bipyridine-κ²N:N']
_journal_coeditor_code           PV2240
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1703
_journal_paper_doi               10.1107/S1600536809050491
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Ag2 (C2 N3)2 (C10 H8 N2)]'
_chemical_formula_moiety         'C14 H8 Ag2 N8'
_chemical_formula_sum            'C14 H8 Ag2 N8'
_chemical_formula_weight         504.02
_chemical_name_systematic
;catena-Poly[[bis[(dicyanamido)silver(I)](Ag---Ag)]-μ₂-
4,4'-bipyridine-κ²N:N']
;
_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           'SHELXTL (Sheldrick, 2008)'
_cell_angle_alpha                88.83(3)
_cell_angle_beta                 84.09(3)
_cell_angle_gamma                77.54(3)
_cell_formula_units_Z            1
_cell_length_a                   6.1867(12)
_cell_length_b                   7.8344(16)
_cell_length_c                   7.9649(16)
_cell_measurement_reflns_used    1687
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.6922
_cell_measurement_theta_min      2.5709
_cell_volume                     374.95(14)
_computing_cell_refinement       'CrystalClear (Rigaku, 2008)'
_computing_data_collection       'CrystalClear (Rigaku, 2008)'
_computing_data_reduction        'CrystalClear (Rigaku, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Rigaku Saturn724+'
_diffrn_measurement_method       dtprofit.ref
_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  0.0216
_diffrn_reflns_av_sigmaI/netI    0.0232
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2474
_diffrn_reflns_theta_full        25.48
_diffrn_reflns_theta_max         25.48
_diffrn_reflns_theta_min         2.57
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.625
_exptl_absorpt_correction_T_max  0.6635
_exptl_absorpt_correction_T_min  0.4065
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.232
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             242
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.668
_refine_diff_density_min         -0.699
_refine_ls_extinction_coef       0.055(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.236
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         1358
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.236
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0334
_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)+(0.0601P)²+0.1547P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1017
_refine_ls_wR_factor_ref         0.1027
_reflns_number_gt                1315
_reflns_number_total             1358
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            pv2240.cif
_cod_data_source_block           I
_cod_depositor_comments
;

2020-03-19
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C7 H4 Ag N4'
_cod_original_formula_weight         252.01
_cod_original_formula_moiety         'C7 H4 Ag N4'
_cod_original_formula_units_Z            2
_cod_original_cell_volume        374.95(13)
_cod_database_code               2224407
_cod_database_fobs_code          2224407
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_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
Ag Ag1 0.83031(5) 0.39268(4) 0.61182(3) 0.0570(3) Uani d . 1 . .
N N1 0.6869(7) 0.6445(6) 0.3950(4) 0.0626(10) Uani d . 1 . .
N N2 0.7664(7) 0.5131(6) -0.1486(5) 0.0544(9) Uani d . 1 . .
N N3 0.6751(7) 0.7081(5) 0.0944(5) 0.0518(9) Uani d . 1 . .
N N4 0.8957(6) 0.2168(4) 0.3957(4) 0.0432(8) Uani d . 1 . .
C C1 0.6855(6) 0.6651(5) 0.2524(5) 0.0428(8) Uani d . 1 . .
C C2 0.7278(6) 0.5953(5) -0.0277(5) 0.0416(8) Uani d . 1 . .
C C3 0.9785(6) 0.0426(5) 0.0830(5) 0.0367(8) Uani d . 1 . .
C C4 0.7354(7) 0.2209(6) 0.2947(6) 0.0521(10) Uani d . 1 . .
H H4 0.5933 0.2842 0.3301 0.063 Uiso calc R 1 . .
C C5 0.7682(7) 0.1371(6) 0.1417(6) 0.0511(10) Uani d . 1 . .
H H5 0.6497 0.1434 0.0772 0.061 Uiso calc R 1 . .
C C6 1.0962(7) 0.1231(5) 0.3420(5) 0.0447(9) Uani d . 1 . .
H H6 1.2110 0.1175 0.4100 0.054 Uiso calc R 1 . .
C C7 1.1423(6) 0.0341(5) 0.1914(5) 0.0431(8) Uani d . 1 . .
H H7 1.2844 -0.0324 0.1617 0.052 Uiso calc R 1 . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ag1 0.0661(4) 0.0685(3) 0.0347(3) -0.0119(2) 0.00158(18) -0.02256(18)
N1 0.084(3) 0.067(2) 0.033(2) -0.008(2) -0.0024(19) -0.0116(16)
N2 0.064(2) 0.064(2) 0.0322(19) -0.0080(18) -0.0025(16) -0.0155(16)
N3 0.067(2) 0.0520(19) 0.0328(19) -0.0039(16) -0.0054(16) -0.0089(14)
N4 0.0522(19) 0.0447(17) 0.0315(17) -0.0072(14) -0.0042(14) -0.0108(13)
C1 0.046(2) 0.0467(19) 0.035(2) -0.0082(15) -0.0020(16) -0.0148(15)
C2 0.0421(19) 0.051(2) 0.0298(19) -0.0065(15) -0.0029(15) -0.0036(16)
C3 0.0445(19) 0.0327(16) 0.0321(19) -0.0068(14) -0.0026(15) -0.0023(14)
C4 0.043(2) 0.060(2) 0.047(2) 0.0017(17) -0.0021(18) -0.0214(19)
C5 0.043(2) 0.061(2) 0.045(2) 0.0015(17) -0.0080(17) -0.0224(19)
C6 0.049(2) 0.049(2) 0.035(2) -0.0064(16) -0.0091(17) -0.0074(16)
C7 0.0411(19) 0.046(2) 0.038(2) 0.0005(15) -0.0065(16) -0.0082(15)
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'
Ag Ag -0.8971 1.1015 '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'
H H 0.0000 0.0000 '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_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N2 Ag1 N4 1_556 . 167.60(15) ?
N2 Ag1 N1 1_556 . 105.43(14) ?
N4 Ag1 N1 . . 86.07(12) ?
N2 Ag1 Ag1 1_556 2_766 105.25(12) ?
N4 Ag1 Ag1 . 2_766 84.71(10) ?
N1 Ag1 Ag1 . 2_766 57.43(10) ?
C1 N1 Ag1 . . 139.3(4) ?
C2 N2 Ag1 . 1_554 172.6(4) ?
C2 N3 C1 . . 123.1(4) ?
C6 N4 C4 . . 116.4(4) ?
C6 N4 Ag1 . . 123.9(3) ?
C4 N4 Ag1 . . 118.8(3) ?
N1 C1 N3 . . 173.2(5) ?
N2 C2 N3 . . 171.4(4) ?
C7 C3 C5 . . 115.8(4) ?
C7 C3 C3 . 2_755 122.8(4) ?
C5 C3 C3 . 2_755 121.4(4) ?
N4 C4 C5 . . 123.8(4) ?
N4 C4 H4 . . 118.1 ?
C5 C4 H4 . . 118.1 ?
C4 C5 C3 . . 120.0(4) ?
C4 C5 H5 . . 120.0 ?
C3 C5 H5 . . 120.0 ?
N4 C6 C7 . . 123.4(4) ?
N4 C6 H6 . . 118.3 ?
C7 C6 H6 . . 118.3 ?
C6 C7 C3 . . 120.5(4) ?
C6 C7 H7 . . 119.7 ?
C3 C7 H7 . . 119.7 ?
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
Ag1 N2 1_556 2.108(4) ?
Ag1 N4 . 2.177(4) ?
Ag1 N1 . 2.661(4) ?
Ag1 Ag1 2_766 3.3226(12) ?
N1 C1 . 1.144(5) ?
N2 C2 . 1.145(6) ?
N2 Ag1 1_554 2.108(4) ?
N3 C2 . 1.296(6) ?
N3 C1 . 1.301(6) ?
N4 C6 . 1.331(5) ?
N4 C4 . 1.334(6) ?
C3 C7 . 1.387(6) ?
C3 C5 . 1.390(6) ?
C3 C3 2_755 1.467(8) ?
C4 C5 . 1.372(6) ?
C4 H4 . 0.9300 ?
C5 H5 . 0.9300 ?
C6 C7 . 1.373(6) ?
C6 H6 . 0.9300 ?
C7 H7 . 0.9300 ?
