#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/67/2006752.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_2006752
loop_
_publ_author_name
'Soma, Takayoshi'
'Iwamoto, Toschitake'
_publ_contact_author
;
Dr Takayoshi Soma
Department of Chemistry
School of Science
Kitasato University
Sagamihara
Kanagawa 228
Japan
;
_publ_section_title
;
 Doubly Interpenetrating Three-Dimensional Framework Structure of
 trans-[Cd(dppn)₂{Ag(CN)₂}₂]ₙ [dppn =
 1,3-Di(4-pyridyl)propane]
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1819
_journal_page_last               1821
_journal_paper_doi               10.1107/S0108270197010196
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[Ag2 Cd (C N)4 (C13 H14 N2)2]n'
_chemical_formula_moiety         '[(Cd 2+)(C13 H14 N2)2,(C2 N2 Ag -)2]n'
_chemical_formula_sum            'C30 H28 Ag2 Cd N8'
_chemical_formula_weight         828.57
_chemical_name_systematic
; catena-poly[cadmium(II)-[bis-μ-(1,3-di-(4-pyridyl)propane-N:N')
-μ-cyano-C,N-silver(I)-μ-cyano-C,N]]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 130.134(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.676(5)
_cell_length_b                   12.553(4)
_cell_length_c                   16.657(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      21.65
_cell_measurement_theta_min      17.89
_cell_volume                     2985.6(14)
_computing_cell_refinement
'      MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1988)
;
_computing_data_reduction        SHELX76
_computing_molecular_graphics    ORTEPII
_computing_structure_refinement  SHELX76
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_measurement_device       'RIGAKU AFC5S diffractometer'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.007
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            4752
_diffrn_reflns_theta_max         29.97
_diffrn_reflns_theta_min         2.07
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.02
_exptl_absorpt_correction_T_max  0.665
_exptl_absorpt_correction_T_min  0.621
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.84
_exptl_crystal_density_meas      1.830(10)
_exptl_crystal_density_method    'flotation in mesitylene--bromoform'
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.57
_refine_diff_density_min         -0.57
_refine_ls_extinction_coef       0.00089(6)
_refine_ls_extinction_method     'SHELX76 (Sheldrick, 1976)'
_refine_ls_goodness_of_fit_obs   0.930
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     188
_refine_ls_number_reflns         2812
_refine_ls_R_factor_obs          .0574
_refine_ls_shift/esd_max         0.004
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fo)+0.001Fo²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .0488
_reflns_number_observed          2812
_reflns_number_total             3782
_reflns_observed_criterion       F>4\s(F)
_cod_data_source_file            av1010.cif
_cod_data_source_block           dppn
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo)+0.001Fo^2^]' 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)+0.001Fo^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2985.0(10)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C30 H28 Ag2 Cd1 N8'
_cod_database_code               2006752
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,-z+1/2
-x,-y,-z
x,-y,z+1/2
x+1/2,y+1/2,z
-x+1/2,y+1/2,-z+1/2
-x+1/2,-y+1/2,-z
x+1/2,-y+1/2,z+1/2
loop_
_atom_site_label
_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_calc_flag
_atom_site_calc_attached_atom
Cd .25 .25 0 .0282(3) Uani d ?
Ag .12826(4) .02181(4) .18123(4) .0412(3) Uani d ?
N1 .2109(4) .1454(4) .0837(4) .042(3) Uani d ?
C1 .1827(5) .1017(5) .1187(5) .039(4) Uani d ?
N2 .1514(4) -.1450(4) .3444(4) .039(3) Uani d ?
C2 .1373(4) -.0845(5) .2853(5) .037(3) Uani d ?
N11 .1233(3) .3621(4) -.0549(4) .032(3) Uani d ?
C12 .1370(4) .4618(5) -.0186(5) .041(4) Uani d ?
C13 .0632(5) .5319(5) -.0568(5) .047(4) Uani d ?
C14 -.0288(4) .5016(5) -.1392(5) .038(4) Uani d ?
C15 -.0419(5) .3965(6) -.1757(5) .043(4) Uani d ?
C16 .0343(4) .3302(5) -.1318(5) .041(4) Uani d ?
C31 -.1088(5) .5779(6) -.1891(6) .047(4) Uani d ?
C32 -.1124(5) .6532(6) -.2625(6) .049(4) Uani d ?
C33 -.1924(5) .7362(6) -.3140(6) .053(4) Uani d ?
N21 -.4722(4) .6148(5) -.5634(5) .047(4) Uani d ?
C22 -.4005(5) .5988(6) -.5637(6) .051(5) Uani d ?
C23 -.3107(5) .6349(6) -.4866(6) .048(4) Uani d ?
C24 -.2896(5) .6923(5) -.4011(5) .041(4) Uani d ?
C25 -.3637(5) .7082(5) -.4016(6) .045(4) Uani d ?
C26 -.4511(5) .6697(6) -.4819(6) .048(4) Uani d ?
H12 .20722 .49059 .04259 .076 Uiso calc C12
H13 .07732 .61018 -.02256 .076 Uiso calc C13
H15 -.11172 .36736 -.23819 .076 Uiso calc C15
H16 .02394 .24908 -.15900 .076 Uiso calc C16
H22 -.41227 .55537 -.62732 .076 Uiso calc N22
H23 -.25701 .61916 -.49180 .076 Uiso calc N23
H25 -.35245 .75121 -.33812 .076 Uiso calc C25
H26 -.50821 .68311 -.48185 .076 Uiso calc C26
H311 -.16901 .53737 -.23012 .076 Uiso calc C31
H312 -.10112 .62068 -.13333 .076 Uiso calc C31
H321 -.05201 .69314 -.22272 .076 Uiso calc N32
H322 -.12251 .61153 -.32027 .076 Uiso calc N32
H331 -.17772 .79411 -.34263 .076 Uiso calc N33
H332 -.19032 .76560 -.25671 .076 Uiso calc N33
loop_
_atom_type_symbol
_atom_type_scat_source
C 'SHELX76 (Sheldrick, 1976)'
H 'SHELX76 (Sheldrick, 1976)'
Ag 'International Tables for X-ray Crystallography (Vol. IV)'
Cd 'International Tables for X-ray Crystallography (Vol. IV)'
N 'SHELX76 (Sheldrick, 1976)'
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
N1 Cd N11 . . 86.9(2) yes
N1 Cd N2 . 4_554 91.1(2) yes
N11 Cd N2 . 4_554 91.7(2) yes
C1 Ag C2 . . 153.5(3) yes
C1 Ag N21 . 6_444 94.5(3) yes
C2 Ag N21 . 6_444 111.9(3) yes
Cd N1 C1 . . 172.0(5) yes
Ag C1 N1 . . 179.0(5) yes
Ag C2 N2 . . 172.3(8) yes
Cd N11 C12 . . 121.8(4) yes
Cd N11 C16 . . 120.2(5) yes
C12 N11 C16 . . 117.7(6) yes
N11 C12 C13 . . 122.6(5) yes
C12 C13 C14 . . 120.3(6) yes
C13 C14 C15 . . 116.3(6) yes
C13 C14 C31 . . 121.8(6) yes
C15 C14 C31 . . 121.8(5) yes
C14 C15 C16 . . 120.2(6) yes
N11 C16 C15 . . 122.8(6) yes
Ag N21 C22 6_454 . 125.3(5) yes
Ag N21 C26 6_454 . 117.8(2) yes
C22 N21 C26 . . 115.8(6) yes
N21 C22 C23 . . 124.0(9) yes
C22 C23 C24 . . 119.6(10) yes
C33 C24 C23 . . 122.5(9) yes
C33 C24 C25 . . 121.6(8) yes
C23 C24 C25 . . 116.0(6) yes
C24 C25 C26 . . 120.6(9) yes
N21 C26 C25 . . 124.1(10) yes
C14 C31 C32 . . 110.9(9) yes
C31 C32 C33 . . 113.1(9) yes
C32 C33 C24 . . 114.6(6) yes
N11 C12 H12 . . 120.0 no
C12 C13 H13 . . 120.0 no
C14 C15 H15 . . 120.0 no
C15 C16 H16 . . 120.0 no
N21 C22 H22 . . 120.0 no
C22 C23 H23 . . 120.0 no
C24 C25 H25 . . 120.0 no
C25 C26 H26 . . 120.0 no
C14 C31 H311 . . 109.5 no
C14 C31 H312 . . 109.5 no
C31 C32 H321 . . 109.5 no
C31 C32 H322 . . 109.5 no
C24 C33 H331 . . 109.5 no
C24 C33 H332 . . 109.5 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cd N1 . . 2.347(8) yes
Cd N2 . 4_554 2.386(5) yes
Cd N11 . . 2.372(6) yes
Ag C1 . . 2.119(10) yes
Ag C2 . . 2.107(8) yes
Ag N21 6_454 . 2.516(6) yes
N1 C1 . . 1.150(10) yes
N2 C2 . . 1.130(10) yes
N11 C12 . . 1.341(8) yes
N11 C16 . . 1.349(7) yes
C12 C13 . . 1.400(10) yes
C13 C14 . . 1.394(8) yes
C14 C15 . . 1.410(10) yes
C14 C31 . . 1.500(10) yes
C15 C16 . . 1.380(10) yes
N21 C22 . . 1.360(10) yes
N21 C26 . . 1.340(10) yes
C22 C23 . . 1.375(9) yes
C23 C24 . . 1.400(10) yes
C24 C33 . . 1.519(8) yes
C24 C25 . . 1.390(10) yes
C25 C26 . . 1.369(9) yes
C31 C32 . . 1.510(10) yes
C32 C33 . . 1.550(10) yes
C12 H12 . . 1.08 no
C13 H13 . . 1.08 no
C15 H15 . . 1.08 no
C16 H16 . . 1.08 no
C22 H22 . . 1.08 no
C23 H23 . . 1.08 no
C25 H25 . . 1.08 no
C26 H26 . . 1.08 no
C31 H311 . . 1.00 no
C31 H312 . . 1.00 no
C32 H321 . . 1.00 no
C32 H322 . . 1.00 no
C33 H331 . . 1.00 no
C33 H332 . . 1.00 no
