#------------------------------------------------------------------------------
#$Date: 2022-05-07 02:16:31 +0300 (Sat, 07 May 2022) $
#$Revision: 275155 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/00/99/7009989.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_7009989
loop_
_publ_author_name
'Maekawa, Masahiko'
'Konaka, Hisashi'
'Suenaga, Yusaku'
'Kuroda-Sowa, Takayoshi'
'Munakata, Megumu'
_publ_section_title
;
 A variety of one-, two- and three-dimensional copper(I) and silver(I)
 co-ordination polymers assembled by 1,4-bis(4-pyridyl)butadiyne and
 1,4-bis(2-pyridyl)butadiyne
;
_journal_coden_ASTM              JCSDAA
_journal_issue                   22
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              4160
_journal_page_last               4166
_journal_paper_doi               10.1039/b005006g
_journal_year                    2000
_chemical_formula_moiety         'C14 H8 Ag N3 O3 '
_chemical_formula_sum            'C14 H8 Ag N3 O3'
_chemical_formula_weight         374.10
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                95.33(2)
_cell_angle_beta                 102.96(3)
_cell_angle_gamma                113.84(2)
_cell_formula_units_Z            2
_cell_length_a                   9.918(3)
_cell_length_b                   10.625(2)
_cell_length_c                   7.398(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      20.8
_cell_measurement_theta_min      19.2
_cell_volume                     680.0(4)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan Ver. 1.10'
_computing_publication_material  'teXsan Ver. 1.10'
_computing_structure_refinement  SHELXL97
_computing_structure_solution    SIR88
_diffrn_measurement_device_type  'Rigaku AFC5R'
_diffrn_measurement_method       w-2q
_diffrn_radiation_type           'Mo Ka'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.021
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3308
_diffrn_reflns_theta_max         27.51
_diffrn_standards_decay_%        1.60
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.491
_exptl_absorpt_correction_T_max  0.742
_exptl_absorpt_correction_T_min  0.699
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.827
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       brick
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.60
_refine_diff_density_min         -0.49
_refine_ls_extinction_coef       0.0030
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     223
_refine_ls_number_reflns         2529
_refine_ls_R_factor_gt           0.0294
_refine_ls_shift/su_max          0.0020
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²) + (0.0282P)²+0.5390P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0734
_reflns_number_gt                2529
_reflns_number_total             3126
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            b005006g.txt
_cod_data_source_block           6
_cod_original_sg_symbol_H-M      'P -1         '
_cod_original_formula_sum        'C14 H8 Ag N3 O3 '
_cod_database_code               7009989
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
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_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag(1) Ag 0.42306(2) 0.31864(2) 0.81676(3) 0.05548(5) Uani 1.00 d . . .
O(1) O 0.6580(2) 0.5543(2) 0.9258(3) 0.0680(5) Uani 1.00 d . . .
O(2) O 0.7253(3) 0.4001(2) 1.0074(4) 0.1180(7) Uani 1.00 d . . .
O(3) O 0.8872(2) 0.6186(3) 1.0895(3) 0.1044(9) Uani 1.00 d . . .
N(1) N 0.3216(2) 0.1149(2) 0.9110(2) 0.0438(4) Uani 1.00 d . . .
N(2) N 0.3144(2) 0.4124(2) 0.5974(2) 0.0449(4) Uani 1.00 d . . .
N(3) N 0.7605(2) 0.5242(2) 1.0103(3) 0.0501(4) Uani 1.00 d . . .
C(1) C 0.2458(3) 0.1034(2) 1.0412(3) 0.0565(6) Uani 1.00 d . . .
C(2) C 0.1828(3) -0.0178(3) 1.1062(3) 0.0615(6) Uani 1.00 d . . .
C(3) C 0.1994(3) -0.1333(2) 1.0391(3) 0.0558(6) Uani 1.00 d . . .
C(4) C 0.2778(2) -0.1244(2) 0.9064(3) 0.0458(5) Uani 1.00 d . . .
C(5) C 0.3344(2) 0.0000(2) 0.8414(3) 0.0378(4) Uani 1.00 d . . .
C(6) C 0.4087(2) 0.0080(2) 0.6952(3) 0.0439(5) Uani 1.00 d . . .
C(7) C 0.4659(2) 0.0029(2) 0.5704(3) 0.0462(5) Uani 1.00 d . . .
C(8) C 0.0335(2) 0.0701(2) 0.4971(3) 0.0505(6) Uani 1.00 d . . .
C(9) C 0.0943(2) 0.1925(2) 0.4944(3) 0.0520(6) Uani 1.00 d . . .
C(10) C 0.1672(2) 0.3396(2) 0.4889(3) 0.0460(5) Uani 1.00 d . . .
C(11) C 0.0894(3) 0.4015(3) 0.3796(3) 0.0591(7) Uani 1.00 d . . .
C(12) C 0.1637(3) 0.5426(3) 0.3795(4) 0.0639(6) Uani 1.00 d . . .
C(13) C 0.3130(3) 0.6165(2) 0.4879(4) 0.0601(6) Uani 1.00 d . . .
C(14) C 0.3834(3) 0.5487(2) 0.5948(3) 0.0525(6) Uani 1.00 d . . .
H(1) H 0.236(3) 0.180(3) 1.082(4) 0.06853(10) Uiso 1.00 calc . . .
H(2) H 0.130(3) -0.024(3) 1.186(4) 0.06764(10) Uiso 1.00 calc . . .
H(3) H 0.162(3) -0.216(3) 1.084(4) 0.07063(10) Uiso 1.00 calc . . .
H(4) H 0.293(2) -0.197(2) 0.855(3) 0.04947(8) Uiso 1.00 calc . . .
H(5) H -0.018(3) 0.349(3) 0.298(4) 0.0839(1) Uiso 1.00 calc . . .
H(6) H 0.113(3) 0.584(3) 0.300(4) 0.0757(1) Uiso 1.00 calc . . .
H(7) H 0.364(3) 0.706(3) 0.494(4) 0.0871(1) Uiso 1.00 calc . . .
H(8) H 0.481(2) 0.594(2) 0.664(3) 0.04674(8) Uiso 1.00 calc . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ag Ag -0.897 1.101
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.011 0.006
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.006 0.003
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
C C 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O(1) Ag(1) N(1) 139.69(6) . 1_555 1_555 yes
O(1) Ag(1) N(2) 88.30(6) . 1_555 1_555 yes
N(1) Ag(1) N(2) 130.81(5) . 1_555 1_555 yes
Ag(1) O(1) N(3) 103.1(1) . 1_555 1_555 yes
Ag(1) N(1) C(1) 120.6(2) . 1_555 1_555 yes
Ag(1) N(1) C(5) 122.3(1) . 1_555 1_555 yes
C(1) N(1) C(5) 117.1(2) . 1_555 1_555 yes
Ag(1) N(2) C(10) 121.2(1) . 1_555 1_555 yes
Ag(1) N(2) C(14) 120.9(1) . 1_555 1_555 yes
C(10) N(2) C(14) 116.8(2) . 1_555 1_555 yes
O(1) N(3) O(2) 116.7(2) . 1_555 1_555 yes
O(1) N(3) O(3) 118.7(2) . 1_555 1_555 yes
O(2) N(3) O(3) 124.6(3) . 1_555 1_555 yes
N(1) C(1) C(2) 123.3(3) . 1_555 1_555 yes
C(1) C(2) C(3) 119.5(3) . 1_555 1_555 yes
C(2) C(3) C(4) 118.6(2) . 1_555 1_555 yes
C(3) C(4) C(5) 119.2(2) . 1_555 1_555 yes
N(1) C(5) C(4) 122.3(2) . 1_555 1_555 yes
N(1) C(5) C(6) 118.0(2) . 1_555 1_555 yes
C(4) C(5) C(6) 119.7(2) . 1_555 1_555 yes
C(5) C(6) C(7) 174.6(2) . 1_555 1_555 yes
C(6) C(7) C(7) 178.9(3) . 1_555 2_656 yes
C(8) C(8) C(9) 178.8(3) . 2_556 1_555 yes
C(8) C(9) C(10) 179.3(2) . 1_555 1_555 yes
N(2) C(10) C(9) 116.0(2) . 1_555 1_555 yes
N(2) C(10) C(11) 122.5(2) . 1_555 1_555 yes
C(9) C(10) C(11) 121.5(2) . 1_555 1_555 yes
C(10) C(11) C(12) 119.4(2) . 1_555 1_555 yes
C(11) C(12) C(13) 118.3(3) . 1_555 1_555 yes
C(12) C(13) C(14) 119.3(2) . 1_555 1_555 yes
N(2) C(14) C(13) 123.6(2) . 1_555 1_555 yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag(1) O(1) 2.532(1) . . yes
Ag(1) N(1) 2.240(2) . . yes
Ag(1) N(2) 2.274(2) . . yes
O(1) N(3) 1.241(3) . . yes
O(2) N(3) 1.217(3) . . yes
O(3) N(3) 1.212(2) . . yes
N(1) C(1) 1.335(3) . . yes
N(1) C(5) 1.345(3) . . yes
N(2) C(10) 1.349(2) . . yes
N(2) C(14) 1.333(3) . . yes
C(1) C(2) 1.371(4) . . yes
C(2) C(3) 1.366(4) . . yes
C(3) C(4) 1.370(4) . . yes
C(4) C(5) 1.390(3) . . yes
C(5) C(6) 1.430(3) . . yes
C(6) C(7) 1.196(3) . . yes
C(7) C(7) 1.372(5) . 2_656 yes
C(8) C(8) 1.373(4) . 2_556 yes
C(8) C(9) 1.197(3) . . yes
C(9) C(10) 1.442(3) . . yes
C(10) C(11) 1.382(4) . . yes
C(11) C(12) 1.378(4) . . yes
C(12) C(13) 1.365(3) . . yes
C(13) C(14) 1.377(4) . . yes
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
Ag(1) O(1) 2.532(1) . . ?
Ag(1) O(1) 2.680(2) . 2_667 ?
Ag(1) N(3) 3.293(2) . 2_667 ?
Ag(1) O(3) 3.595(3) . 2_667 ?
O(1) C(1) 3.335(3) . 2_667 ?
O(1) O(1) 3.348(4) . 2_667 ?
O(1) N(2) 3.449(3) . 2_667 ?
O(1) C(12) 3.482(4) . 2_666 ?
O(1) N(1) 3.519(3) . 2_667 ?
O(1) C(13) 3.540(3) . 2_666 ?
O(2) C(4) 3.045(3) . 2_657 ?
O(2) C(3) 3.218(4) . 2_657 ?
O(2) C(12) 3.312(4) . 2_666 ?
O(2) C(14) 3.424(4) . 2_667 ?
O(2) N(2) 3.570(3) . 2_667 ?
O(2) C(13) 3.578(4) . 2_666 ?
O(3) C(3) 3.283(3) . 1_665 ?
O(3) C(10) 3.303(3) . 2_667 ?
O(3) N(2) 3.340(3) . 2_667 ?
O(3) C(9) 3.441(4) . 2_667 ?
O(3) C(12) 3.500(4) . 1_656 ?
O(3) C(11) 3.523(4) . 2_666 ?
O(3) C(12) 3.555(4) . 2_666 ?
N(2) N(3) 3.231(3) . 2_667 ?
N(2) C(14) 3.492(3) . 2_666 ?
N(3) C(12) 3.226(4) . 2_666 ?
N(3) C(11) 3.543(3) . 2_666 ?
N(3) C(14) 3.546(3) . 2_667 ?
C(3) C(7) 3.538(3) . 2_657 ?
C(3) C(6) 3.556(3) . 2_657 ?
C(4) C(6) 3.463(3) . 2_657 ?
C(4) C(5) 3.498(3) . 2_657 ?
C(5) C(5) 3.583(4) . 2_657 ?
C(11) C(12) 3.584(4) . 2_566 ?
C(14) C(14) 3.392(6) . 2_666 ?
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1 'Vaitkus, Antanas' 2022-05-06T21:50:00+03:00
'Updated bibliographic information.'
2 'Vaitkus, Antanas' 2022-05-07T02:10:00+03:00
;
 Replaced the '&#x00A5;' sequences with backslash symbols ('\')
 in multiple data values.
;
