#------------------------------------------------------------------------------
#$Date: 2022-05-06 21:53:38 +0300 (Fri, 06 May 2022) $
#$Revision: 275130 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/00/99/7009986.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_7009986
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         'C17 H14 Ag Cl N2 O5 '
_chemical_formula_sum            'C17 H14 Ag Cl N2 O5'
_chemical_formula_weight         469.63
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.47(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.296(2)
_cell_length_b                   15.876(6)
_cell_length_c                   10.889(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      24.9
_cell_measurement_theta_min      24.4
_cell_volume                     900.3(6)
_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 AFC7R'
_diffrn_measurement_method       w-2q
_diffrn_radiation_type           'Mo Ka'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.007
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            1829
_diffrn_reflns_theta_max         24.98
_diffrn_standards_decay_%        0.69
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.295
_exptl_absorpt_correction_T_max  0.678
_exptl_absorpt_correction_T_min  0.647
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.732
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       brick
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.300
_refine_diff_density_max         0.44
_refine_diff_density_min         -0.45
_refine_ls_extinction_coef       0.0061
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²l³/sin(2q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     131
_refine_ls_number_reflns         1424
_refine_ls_R_factor_gt           0.0243
_refine_ls_shift/su_max          -0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[s²(Fo²) + (0.0394P)²+0.4167P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0708
_reflns_number_gt                1424
_reflns_number_total             1646
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            b005006g.txt
_cod_data_source_block           3
_cod_original_formula_sum        'C17 H14 Ag Cl N2 O5 '
_cod_database_code               7009986
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,-z
-x,-y,-z
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 0.5000 0.0000 0.5000 0.04381(6) Uani 1.00 d S . .
Cl(1) Cl 0.5617(1) 0.2500 0.52267(6) 0.0492(2) Uani 1.00 d S . .
O(1) O 0.8244(4) 0.2500 0.5091(3) 0.0857(8) Uani 1.00 d S . .
O(2) O 0.4376(3) 0.17655(9) 0.4649(2) 0.0707(4) Uani 1.00 d . . .
O(3) O 0.5375(6) 0.2500 0.6512(2) 0.0896(8) Uani 1.00 d S . .
O(4) O 0.0981(8) 0.2500 0.0270(5) 0.185(2) Uani 1.00 d S . .
N(1) N 0.7743(3) -0.00234(8) 0.3752(1) 0.0368(4) Uani 1.00 d . . .
C(1) C 0.8548(4) 0.0693(1) 0.3315(2) 0.0477(4) Uani 1.00 d . . .
C(2) C 1.0213(4) 0.0721(1) 0.2483(2) 0.0493(5) Uani 1.00 d . . .
C(3) C 1.1125(3) -0.0025(1) 0.2071(2) 0.0376(4) Uani 1.00 d . . .
C(4) C 1.0358(4) -0.0770(1) 0.2556(2) 0.0494(5) Uani 1.00 d . . .
C(5) C 0.8680(4) -0.0743(1) 0.3383(2) 0.0473(5) Uani 1.00 d . . .
C(6) C 1.2809(4) -0.0020(1) 0.1186(2) 0.0435(5) Uani 1.00 d . . .
C(7) C 1.4194(4) -0.0008(1) 0.0431(2) 0.0437(5) Uani 1.00 d . . .
C(8) C 0.5091(9) 0.2500 0.1494(4) 0.098(1) Uani 1.00 d S . .
C(9) C 0.3227(8) 0.2500 0.0310(4) 0.088(1) Uani 1.00 d S . .
C(10) C 0.418(1) 0.2500 -0.0854(5) 0.147(2) Uani 1.00 d S . .
H(1) H 0.7939 0.1210 0.3591 0.0573 Uiso 1.00 calc . . .
H(2) H 1.0733 0.1247 0.2194 0.0591 Uiso 1.00 calc . . .
H(3) H 1.0985 -0.1295 0.2319 0.0593 Uiso 1.00 calc . . .
H(4) H 0.8165 -0.1258 0.3706 0.0568 Uiso 1.00 calc . . .
H(5) H 0.4862 0.2011 0.1914 0.1197 Uiso 1.00 calc . . .
H(6) H 0.6745 0.2500 0.1236 0.1197 Uiso 1.00 calc S . .
H(8) H 0.5979 0.2500 -0.0677 0.1871 Uiso 1.00 calc S . .
H(9) H 0.3532 0.2016 -0.1321 0.1871 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)
;
Cl Cl 0.148 0.159
;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(1) 180.0 . 1_555 3_656 yes
O(1) Cl(1) O(2) 109.52(9) . 1_555 1_555 yes
O(1) Cl(1) O(2) 109.52(9) . 1_555 4_555 yes
O(1) Cl(1) O(3) 111.4(2) . 1_555 1_555 yes
O(2) Cl(1) O(2) 109.6(1) . 1_555 4_555 yes
O(2) Cl(1) O(3) 108.40(10) . 1_555 1_555 yes
O(2) Cl(1) O(3) 108.40(10) . 4_555 1_555 yes
Ag(1) N(1) C(1) 120.3(1) . 1_555 1_555 yes
Ag(1) N(1) C(5) 122.2(1) . 1_555 1_555 yes
C(1) N(1) C(5) 117.5(2) . 1_555 1_555 yes
N(1) C(1) C(2) 123.2(2) . 1_555 1_555 yes
C(1) C(2) C(3) 119.3(2) . 1_555 1_555 yes
C(2) C(3) C(4) 117.6(2) . 1_555 1_555 yes
C(2) C(3) C(6) 120.8(2) . 1_555 1_555 yes
C(4) C(3) C(6) 121.6(2) . 1_555 1_555 yes
C(3) C(4) C(5) 119.4(2) . 1_555 1_555 yes
N(1) C(5) C(4) 122.9(2) . 1_555 1_555 yes
C(3) C(6) C(7) 178.9(2) . 1_555 1_555 yes
C(6) C(7) C(7) 179.5(3) . 1_555 3_855 yes
O(4) C(9) C(8) 122.7(5) . 1_555 1_555 yes
O(4) C(9) C(10) 118.5(5) . 1_555 1_555 yes
C(8) C(9) C(10) 118.8(4) . 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) 2.162(2) . . yes
Ag(1) N(1) 2.162(2) . 3_656 yes
Cl(1) O(1) 1.426(3) . . yes
Cl(1) O(2) 1.427(2) . . yes
Cl(1) O(2) 1.427(2) . 4_555 yes
Cl(1) O(3) 1.428(3) . . yes
O(4) C(9) 1.182(6) . . yes
N(1) C(1) 1.333(2) . . yes
N(1) C(5) 1.336(2) . . yes
C(1) C(2) 1.375(3) . . yes
C(2) C(3) 1.385(3) . . yes
C(3) C(4) 1.386(3) . . yes
C(3) C(6) 1.427(3) . . yes
C(4) C(5) 1.376(3) . . yes
C(6) C(7) 1.198(3) . . yes
C(7) C(7) 1.378(4) . 3_855 yes
C(8) C(9) 1.475(6) . . yes
C(9) C(10) 1.447(8) . . 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(2) 2.840(1) . . ?
Ag(1) O(2) 2.840(1) . 3_656 ?
Ag(1) C(3) 3.465(2) . 1_455 ?
Ag(1) C(3) 3.465(2) . 3_756 ?
Ag(1) C(4) 3.499(2) . 1_455 ?
Ag(1) C(4) 3.499(2) . 3_756 ?
Ag(1) C(2) 3.567(2) . 1_455 ?
Ag(1) C(2) 3.567(2) . 3_756 ?
O(1) C(1) 3.479(3) . . ?
O(1) C(1) 3.479(3) . 4_555 ?
O(1) C(5) 3.495(2) . 2_756 ?
O(1) C(5) 3.495(2) . 3_756 ?
O(1) O(2) 3.565(3) . 1_655 ?
O(1) O(2) 3.565(3) . 4_655 ?
O(2) C(1) 3.325(3) . . ?
O(2) C(5) 3.332(3) . 3_656 ?
O(2) C(2) 3.359(2) . 1_455 ?
O(2) N(1) 3.557(2) . 3_656 ?
O(2) N(1) 3.582(2) . . ?
O(2) C(1) 3.593(3) . 1_455 ?
O(3) C(10) 3.047(7) . 1_556 ?
O(3) C(5) 3.535(3) . 2_656 ?
O(3) C(5) 3.535(3) . 3_656 ?
O(3) C(4) 3.584(3) . 2_756 ?
O(3) C(4) 3.584(3) . 3_756 ?
O(4) C(10) 3.588(8) . 1_455 ?
N(1) N(1) 3.278(3) . 3_756 ?
N(1) C(6) 3.461(2) . 1_455 ?
N(1) C(5) 3.557(2) . 3_756 ?
N(1) C(1) 3.593(2) . 3_756 ?
C(3) C(7) 3.546(3) . 3_755 ?
C(6) C(6) 3.569(4) . 3_755 ?
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.'
