#------------------------------------------------------------------------------
#$Date: 2022-05-06 21:53:38 +0300 (Fri, 06 May 2022) $
#$Revision: 275130 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/00/99/7009985.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_7009985
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         'C16 H11 Ag N4 O3 '
_chemical_formula_sum            'C16 H11 Ag N4 O3'
_chemical_formula_weight         415.16
_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                75.66(5)
_cell_angle_beta                 89.36(5)
_cell_angle_gamma                80.00(4)
_cell_formula_units_Z            2
_cell_length_a                   14.739(6)
_cell_length_b                   7.644(4)
_cell_length_c                   7.582(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      19.1
_cell_measurement_theta_min      15.2
_cell_volume                     814.6(8)
_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    SAPI91
_diffrn_measurement_device_type  'Rigaku AFC7R'
_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       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4004
_diffrn_reflns_theta_max         27.50
_diffrn_standards_decay_%        2.05
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.255
_exptl_absorpt_correction_T_max  0.778
_exptl_absorpt_correction_T_min  0.772
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.692
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       brick
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.85
_refine_diff_density_min         -0.71
_refine_ls_extinction_coef       0.0044
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²l³/sin(2q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     218
_refine_ls_number_reflns         2644
_refine_ls_R_factor_gt           0.0409
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[s²(Fo²) + (0.0661P)²+0.4519P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1233
_reflns_number_gt                2644
_reflns_number_total             3723
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            b005006g.txt
_cod_data_source_block           2
_cod_original_cell_volume        814.7(8)
_cod_original_sg_symbol_H-M      'P -1         '
_cod_original_formula_sum        'C16 H11 Ag N4 O3 '
_cod_database_code               7009985
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 0.05580(2) 0.60769(6) -0.36039(4) 0.0700(2) Uani 1.00 d . . .
O(1) O 0.0632(3) 0.2357(5) -0.3522(6) 0.093(1) Uani 1.00 d . . .
O(2) O 0.0403(6) -0.017(1) -0.250(3) 0.41(1) Uani 1.00 d . . .
O(3) O 0.1694(3) 0.0069(7) -0.2605(8) 0.128(2) Uani 1.00 d . . .
N(1) N 0.1896(2) 0.5896(5) -0.4847(4) 0.0511(7) Uani 1.00 d . . .
N(2) N 0.9354(2) 0.5899(5) -1.1933(4) 0.0499(7) Uani 1.00 d . . .
N(3) N 0.5530(4) 0.9424(8) -0.255(1) 0.136(3) Uani 1.00 d . . .
N(4) N 0.0874(3) 0.0736(6) -0.2926(8) 0.086(1) Uani 1.00 d . . .
C(1) C 0.2386(2) 0.4307(6) -0.5019(5) 0.0493(8) Uani 1.00 d . . .
C(2) C 0.3238(2) 0.4171(6) -0.5795(5) 0.0500(9) Uani 1.00 d . . .
C(3) C 0.3611(2) 0.5745(6) -0.6421(5) 0.0479(8) Uani 1.00 d . . .
C(4) C 0.3108(3) 0.7389(6) -0.6238(7) 0.061(1) Uani 1.00 d . . .
C(5) C 0.2262(3) 0.7395(6) -0.5457(7) 0.063(1) Uani 1.00 d . . .
C(6) C 0.8835(3) 0.7420(6) -1.1699(7) 0.061(1) Uani 1.00 d . . .
C(7) C 0.8020(3) 0.7404(6) -1.0760(7) 0.062(1) Uani 1.00 d . . .
C(8) C 0.7713(2) 0.5763(6) -1.0079(5) 0.0451(8) Uani 1.00 d . . .
C(9) C 0.8268(2) 0.4182(6) -1.0278(5) 0.0497(8) Uani 1.00 d . . .
C(10) C 0.9075(2) 0.4299(6) -1.1215(5) 0.0503(9) Uani 1.00 d . . .
C(11) C 0.4503(2) 0.5681(6) -0.7204(5) 0.0527(9) Uani 1.00 d . . .
C(12) C 0.5247(2) 0.5679(6) -0.7854(5) 0.0514(9) Uani 1.00 d . . .
C(13) C 0.6100(2) 0.5683(6) -0.8595(5) 0.0490(8) Uani 1.00 d . . .
C(14) C 0.6841(2) 0.5718(6) -0.9246(5) 0.0516(9) Uani 1.00 d . . .
C(15) C 0.4780(4) 0.9397(7) -0.2307(9) 0.079(1) Uani 1.00 d . . .
C(16) C 0.3846(5) 0.9336(9) -0.195(1) 0.103(2) Uani 1.00 d . . .
H(1) H 0.2136 0.3220 -0.4586 0.0591 Uiso 1.00 calc . . .
H(2) H 0.3563 0.3016 -0.5899 0.0600 Uiso 1.00 calc . . .
H(3) H 0.3343 0.8497 -0.6647 0.0737 Uiso 1.00 calc . . .
H(4) H 0.1921 0.8535 -0.5346 0.0756 Uiso 1.00 calc . . .
H(5) H 0.9027 0.8562 -1.2190 0.0735 Uiso 1.00 calc . . .
H(6) H 0.7675 0.8515 -1.0586 0.0747 Uiso 1.00 calc . . .
H(7) H 0.8099 0.3021 -0.9776 0.0596 Uiso 1.00 calc . . .
H(8) H 0.9448 0.3199 -1.1357 0.0604 Uiso 1.00 calc . . .
H(9) H 0.3660 0.9961 -0.1031 0.1236 Uiso 1.00 calc . . .
H(10) H 0.3481 0.9912 -0.3029 0.1236 Uiso 1.00 calc . . .
H(11) H 0.3766 0.8095 -0.1543 0.1236 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
N(1) Ag(1) N(2) 169.5(1) . 1_555 1_456 yes
Ag(1) N(1) C(1) 122.5(3) . 1_555 1_555 yes
Ag(1) N(1) C(5) 120.2(3) . 1_555 1_555 yes
C(1) N(1) C(5) 117.3(3) . 1_555 1_555 yes
Ag(1) N(2) C(6) 119.8(3) . 1_654 1_555 yes
Ag(1) N(2) C(10) 122.2(3) . 1_654 1_555 yes
C(6) N(2) C(10) 117.9(3) . 1_555 1_555 yes
O(1) N(4) O(2) 122.7(6) . 1_555 1_555 yes
O(1) N(4) O(3) 120.9(5) . 1_555 1_555 yes
O(2) N(4) O(3) 116.0(6) . 1_555 1_555 yes
N(1) C(1) C(2) 123.1(4) . 1_555 1_555 yes
C(1) C(2) C(3) 118.9(4) . 1_555 1_555 yes
C(2) C(3) C(4) 118.2(3) . 1_555 1_555 yes
C(2) C(3) C(11) 121.4(4) . 1_555 1_555 yes
C(4) C(3) C(11) 120.5(4) . 1_555 1_555 yes
C(3) C(4) C(5) 118.9(4) . 1_555 1_555 yes
N(1) C(5) C(4) 123.7(4) . 1_555 1_555 yes
N(2) C(6) C(7) 122.4(4) . 1_555 1_555 yes
C(6) C(7) C(8) 119.8(4) . 1_555 1_555 yes
C(7) C(8) C(9) 117.5(3) . 1_555 1_555 yes
C(7) C(8) C(14) 121.2(4) . 1_555 1_555 yes
C(9) C(8) C(14) 121.3(4) . 1_555 1_555 yes
C(8) C(9) C(10) 119.5(4) . 1_555 1_555 yes
N(2) C(10) C(9) 122.8(4) . 1_555 1_555 yes
C(3) C(11) C(12) 178.1(5) . 1_555 1_555 yes
C(11) C(12) C(13) 179.8(5) . 1_555 1_555 yes
C(12) C(13) C(14) 178.9(5) . 1_555 1_555 yes
C(8) C(14) C(13) 178.1(4) . 1_555 1_555 yes
N(3) C(15) C(16) 178.4(7) . 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) N(1) 2.174(3) . . yes
Ag(1) N(2) 2.172(3) . 1_456 yes
O(1) N(4) 1.200(6) . . yes
O(2) N(4) 1.06(1) . . yes
O(3) N(4) 1.229(7) . . yes
N(1) C(1) 1.337(5) . . yes
N(1) C(5) 1.328(6) . . yes
N(2) C(6) 1.327(6) . . yes
N(2) C(10) 1.343(5) . . yes
N(3) C(15) 1.121(9) . . yes
C(1) C(2) 1.379(5) . . yes
C(2) C(3) 1.385(6) . . yes
C(3) C(4) 1.381(6) . . yes
C(3) C(11) 1.435(5) . . yes
C(4) C(5) 1.374(6) . . yes
C(6) C(7) 1.390(6) . . yes
C(7) C(8) 1.384(6) . . yes
C(8) C(9) 1.378(6) . . yes
C(8) C(14) 1.428(5) . . yes
C(9) C(10) 1.384(5) . . yes
C(11) C(12) 1.198(5) . . yes
C(12) C(13) 1.371(5) . . yes
C(13) C(14) 1.195(5) . . yes
C(15) C(16) 1.408(9) . . 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) 2.706(4) . 2_564 ?
Ag(1) O(2) 3.15(1) . 1_565 ?
Ag(1) C(9) 3.376(4) . 2_664 ?
Ag(1) N(4) 3.532(4) . 2_564 ?
Ag(1) Ag(1) 3.5558(9) . 2_564 ?
O(1) N(2) 3.374(5) . 2_663 ?
O(2) C(6) 3.16(1) . 1_446 ?
O(2) C(9) 3.53(1) . 2_654 ?
O(2) N(2) 3.54(1) . 1_446 ?
O(3) C(16) 3.147(8) . 1_545 ?
O(3) C(5) 3.333(8) . 1_545 ?
O(3) C(9) 3.429(6) . 2_654 ?
N(1) C(10) 3.373(5) . 2_663 ?
N(1) C(14) 3.472(5) . 2_664 ?
N(2) C(10) 3.302(5) . 2_763 ?
N(2) N(2) 3.366(6) . 2_763 ?
N(2) C(1) 3.521(5) . 2_663 ?
N(3) C(4) 3.370(8) . 2_674 ?
N(3) C(2) 3.514(8) . 2_664 ?
N(3) C(14) 3.568(7) . 1_556 ?
N(3) C(13) 3.586(8) . 1_556 ?
C(1) C(10) 3.430(5) . 2_663 ?
C(1) C(14) 3.435(6) . 2_664 ?
C(1) C(9) 3.554(5) . 2_663 ?
C(1) C(13) 3.555(6) . 2_664 ?
C(2) C(8) 3.427(6) . 2_663 ?
C(2) C(13) 3.513(6) . 2_664 ?
C(2) C(9) 3.563(5) . 2_663 ?
C(3) C(12) 3.501(5) . 2_664 ?
C(11) C(11) 3.501(7) . 2_664 ?
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.'
