#------------------------------------------------------------------------------
#$Date: 2022-05-07 02:16:31 +0300 (Sat, 07 May 2022) $
#$Revision: 275155 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/00/99/7009990.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_7009990
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         'C15 H8 Ag F3 N2 O3 S '
_chemical_formula_sum            'C15 H8 Ag F3 N2 O3 S'
_chemical_formula_weight         461.16
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 99.32(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.457(5)
_cell_length_b                   10.912(4)
_cell_length_c                   15.870(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      14.2
_cell_measurement_theta_min      12.0
_cell_volume                     1616.1(11)
_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       ω-2θ
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.017
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            3943
_diffrn_reflns_theta_max         27.50
_diffrn_standards_decay_%        2.63
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.422
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.895
_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         0.57
_refine_diff_density_min         -0.43
_refine_ls_extinction_coef       0.0008
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     227
_refine_ls_number_reflns         2578
_refine_ls_R_factor_gt           0.0413
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²) + (0.0365P)²+1.3110P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1028
_reflns_number_gt                2578
_reflns_number_total             3714
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            b005006g.txt
_cod_data_source_block           7
_cod_original_cell_volume        1616(1)
_cod_original_formula_sum        'C15 H8 Ag F3 N2 O3 S '
_cod_database_code               7009990
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2+y,-z
-x,-y,-z
1/2+x,1/2-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 0.44172(4) 0.03818(3) 0.74995(2) 0.0480(1) Uani 1.00 d . . .
S(1) S 0.0726(1) 0.1757(1) 0.75644(7) 0.0413(2) Uani 1.00 d . . .
F(1) F -0.0325(5) -0.0398(3) 0.7211(3) 0.109(1) Uani 1.00 d . . .
F(2) F -0.0078(5) 0.0066(4) 0.8524(3) 0.132(2) Uani 1.00 d . . .
F(3) F -0.1773(4) 0.0791(4) 0.7656(3) 0.096(1) Uani 1.00 d . . .
O(1) O 0.0527(5) 0.2634(4) 0.8188(3) 0.078(1) Uani 1.00 d . . .
O(2) O 0.2099(4) 0.1229(4) 0.7696(4) 0.105(2) Uani 1.00 d . . .
O(3) O 0.0178(6) 0.2102(5) 0.6724(3) 0.114(2) Uani 1.00 d . . .
N(1) N 0.5300(4) -0.0601(3) 0.8724(2) 0.0395(8) Uani 1.00 d . . .
N(2) N 0.3792(4) -0.0334(3) 0.6169(2) 0.0427(8) Uani 1.00 d . . .
C(1) C 0.6372(5) -0.0167(4) 0.9305(3) 0.047(1) Uani 1.00 d . . .
C(2) C 0.6888(5) -0.0777(5) 1.0043(3) 0.052(1) Uani 1.00 d . . .
C(3) C 0.6287(6) -0.1887(5) 1.0207(3) 0.057(1) Uani 1.00 d . . .
C(4) C 0.5193(5) -0.2351(4) 0.9620(3) 0.050(1) Uani 1.00 d . . .
C(5) C 0.4732(4) -0.1687(4) 0.8883(3) 0.0397(9) Uani 1.00 d . . .
C(6) C 0.3585(5) -0.2122(4) 0.8241(3) 0.044(1) Uani 1.00 d . . .
C(7) C 0.2661(5) -0.2468(4) 0.7686(3) 0.0441(10) Uani 1.00 d . . .
C(8) C 0.1627(5) -0.2893(4) 0.7046(3) 0.044(1) Uani 1.00 d . . .
C(9) C 0.0703(5) -0.3283(4) 0.6503(3) 0.045(1) Uani 1.00 d . . .
C(10) C 0.4541(5) -0.1258(4) 0.5897(3) 0.0417(10) Uani 1.00 d . . .
C(11) C 0.4205(5) -0.1748(5) 0.5085(3) 0.056(1) Uani 1.00 d . . .
C(12) C 0.3044(6) -0.1288(6) 0.4547(3) 0.067(2) Uani 1.00 d . . .
C(13) C 0.2259(6) -0.0364(6) 0.4822(3) 0.070(2) Uani 1.00 d . . .
C(14) C 0.2673(6) 0.0103(5) 0.5636(3) 0.059(1) Uani 1.00 d . . .
C(15) C -0.0422(5) 0.0490(5) 0.7758(3) 0.053(1) Uani 1.00 d . . .
H(1) H 0.6790 0.0597 0.9199 0.0565 Uiso 1.00 calc . . .
H(2) H 0.7651 -0.0441 1.0439 0.0622 Uiso 1.00 calc . . .
H(3) H 0.6626 -0.2322 1.0719 0.0684 Uiso 1.00 calc . . .
H(4) H 0.4761 -0.3113 0.9718 0.0603 Uiso 1.00 calc . . .
H(5) H 0.4765 -0.2389 0.4904 0.0674 Uiso 1.00 calc . . .
H(6) H 0.2789 -0.1610 0.3987 0.0808 Uiso 1.00 calc . . .
H(7) H 0.1442 -0.0046 0.4461 0.0839 Uiso 1.00 calc . . .
H(8) H 0.2138 0.0759 0.5821 0.0703 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)
;
S S 0.125 0.123
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.017 0.010
;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) O(2) 86.6(1) . 4_555 1_555 yes
O(1) Ag(1) N(1) 88.1(1) . 4_555 1_555 yes
O(1) Ag(1) N(2) 136.2(1) . 4_555 1_555 yes
O(2) Ag(1) N(1) 106.5(2) . 1_555 1_555 yes
O(2) Ag(1) N(2) 98.4(2) . 1_555 1_555 yes
N(1) Ag(1) N(2) 130.6(1) . 1_555 1_555 yes
O(1) S(1) O(2) 113.5(3) . 1_555 1_555 yes
O(1) S(1) O(3) 114.5(3) . 1_555 1_555 yes
O(1) S(1) C(15) 104.3(3) . 1_555 1_555 yes
O(2) S(1) O(3) 116.2(3) . 1_555 1_555 yes
O(2) S(1) C(15) 103.1(3) . 1_555 1_555 yes
O(3) S(1) C(15) 103.1(3) . 1_555 1_555 yes
Ag(1) O(1) S(1) 111.4(2) . 4_455 1_555 yes
Ag(1) O(2) S(1) 164.2(4) . 1_555 1_555 yes
Ag(1) N(1) C(1) 123.8(3) . 1_555 1_555 yes
Ag(1) N(1) C(5) 118.6(2) . 1_555 1_555 yes
C(1) N(1) C(5) 117.6(4) . 1_555 1_555 yes
Ag(1) N(2) C(10) 119.5(3) . 1_555 1_555 yes
Ag(1) N(2) C(14) 122.4(3) . 1_555 1_555 yes
C(10) N(2) C(14) 118.0(4) . 1_555 1_555 yes
N(1) C(1) C(2) 122.9(4) . 1_555 1_555 yes
C(1) C(2) C(3) 119.2(4) . 1_555 1_555 yes
C(2) C(3) C(4) 119.0(4) . 1_555 1_555 yes
C(3) C(4) C(5) 118.7(4) . 1_555 1_555 yes
N(1) C(5) C(4) 122.7(4) . 1_555 1_555 yes
N(1) C(5) C(6) 115.8(4) . 1_555 1_555 yes
C(4) C(5) C(6) 121.4(4) . 1_555 1_555 yes
C(5) C(6) C(7) 177.6(5) . 1_555 1_555 yes
C(6) C(7) C(8) 178.3(5) . 1_555 1_555 yes
C(7) C(8) C(9) 178.1(5) . 1_555 1_555 yes
C(8) C(9) C(10) 176.3(5) . 1_555 4_445 yes
N(2) C(10) C(9) 115.7(4) . 1_555 4_545 yes
N(2) C(10) C(11) 122.4(4) . 1_555 1_555 yes
C(9) C(10) C(11) 121.9(4) . 4_545 1_555 yes
C(10) C(11) C(12) 118.6(5) . 1_555 1_555 yes
C(11) C(12) C(13) 119.5(5) . 1_555 1_555 yes
C(12) C(13) C(14) 119.0(5) . 1_555 1_555 yes
N(2) C(14) C(13) 122.5(5) . 1_555 1_555 yes
S(1) C(15) F(1) 110.1(4) . 1_555 1_555 yes
S(1) C(15) F(2) 111.5(4) . 1_555 1_555 yes
S(1) C(15) F(3) 112.9(4) . 1_555 1_555 yes
F(1) C(15) F(2) 108.8(4) . 1_555 1_555 yes
F(1) C(15) F(3) 106.0(4) . 1_555 1_555 yes
F(2) C(15) F(3) 107.4(5) . 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) 2.572(4) . 4_555 yes
Ag(1) O(2) 2.445(4) . . yes
Ag(1) N(1) 2.258(3) . . yes
Ag(1) N(2) 2.239(3) . . yes
S(1) O(1) 1.410(4) . . yes
S(1) O(2) 1.405(4) . . yes
S(1) O(3) 1.402(4) . . yes
S(1) C(15) 1.814(5) . . yes
F(1) C(15) 1.314(7) . . yes
F(2) C(15) 1.293(6) . . yes
F(3) C(15) 1.304(6) . . yes
N(1) C(1) 1.342(5) . . yes
N(1) C(5) 1.341(6) . . yes
N(2) C(10) 1.344(6) . . yes
N(2) C(14) 1.332(6) . . yes
C(1) C(2) 1.367(6) . . yes
C(2) C(3) 1.381(8) . . yes
C(3) C(4) 1.372(7) . . yes
C(4) C(5) 1.385(6) . . yes
C(5) C(6) 1.444(6) . . yes
C(6) C(7) 1.197(6) . . yes
C(7) C(8) 1.372(6) . . yes
C(8) C(9) 1.201(6) . . yes
C(9) C(10) 1.429(6) . 4_445 yes
C(10) C(11) 1.383(6) . . yes
C(11) C(12) 1.372(7) . . yes
C(12) C(13) 1.365(9) . . yes
C(13) C(14) 1.384(7) . . 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) 2.572(4) . 4_555 ?
Ag(1) C(9) 3.138(5) . 4_545 ?
Ag(1) C(8) 3.570(5) . 4_545 ?
Ag(1) F(3) 3.599(4) . 1_655 ?
F(1) C(13) 3.541(7) . 3_556 ?
F(2) C(2) 3.556(6) . 3_657 ?
F(3) O(1) 3.299(6) . 4_455 ?
F(3) O(2) 3.426(6) . 4_455 ?
F(3) C(1) 3.537(7) . 1_455 ?
F(3) C(12) 3.550(6) . 3_556 ?
O(1) C(1) 3.312(6) . 4_455 ?
O(1) C(3) 3.335(7) . 2_557 ?
O(1) N(1) 3.364(5) . 4_455 ?
O(1) O(2) 3.441(6) . 4_455 ?
O(2) C(3) 3.504(7) . 3_657 ?
O(2) C(2) 3.595(7) . 3_657 ?
O(3) C(11) 3.271(7) . 2_556 ?
O(3) C(12) 3.329(8) . 2_556 ?
O(3) C(12) 3.486(7) . 3_556 ?
N(1) C(2) 3.417(6) . 3_657 ?
N(1) C(8) 3.529(6) . 4_545 ?
N(2) C(8) 3.414(6) . 4_545 ?
C(1) C(3) 3.546(7) . 3_657 ?
C(1) C(2) 3.559(7) . 3_657 ?
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.
;
