#------------------------------------------------------------------------------
#$Date: 2017-03-04 15:04:28 +0200 (Sat, 04 Mar 2017) $
#$Revision: 193402 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/40/4514038.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_4514038
loop_
_publ_author_name
'Zhou, Zhen'
'He, Cheng'
'Yang, Lu'
'Wang, Yefei'
'Liu, Tao'
'Duan, Chunying'
_publ_section_title
;
 Alkyne Activation by a Porous Silver Coordination Polymer for
 Heterogeneous Catalysis of Carbon Dioxide Cycloaddition
;
_journal_issue                   3
_journal_name_full               'ACS Catalysis'
_journal_page_first              2248
_journal_paper_doi               10.1021/acscatal.6b03404
_journal_volume                  7
_journal_year                    2017
_chemical_formula_sum            'C15 H12 Ag2 O6'
_chemical_formula_weight         503.99
_chemical_name_systematic
; 
 ? 
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.166(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.064(3)
_cell_length_b                   19.397(2)
_cell_length_c                   11.0996(12)
_cell_measurement_reflns_used    3869
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      27.73
_cell_measurement_theta_min      2.34
_cell_volume                     5567.7(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      220(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_sigmaI/netI    0.0362
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            14265
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    1.422
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
;
_refine_diff_density_max         4.672
_refine_diff_density_min         -2.499
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         4898
_refine_ls_number_restraints     517
_refine_ls_restrained_S_all      1.143
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0661
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1080P)²+37.4497P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1864
_refine_ls_wR_factor_ref         0.1952
_reflns_number_gt                3867
_reflns_number_total             4898
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cs6b03404_si_002.cif
_cod_data_source_block           Ag-TCPE
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 4514037--4514038.cif.
;
_cod_original_cell_volume        5567.7(10)
_cod_original_sg_symbol_H-M      'C2/c  '
_cod_database_code               4514038
loop_
_symmetry_equiv_pos_as_xyz
'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, -y, -z'
'x, -y, 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_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ag1 Ag 0.78536(2) 0.27443(3) 0.59891(5) 0.0439(2) Uani 1 1 d U
Ag2 Ag 0.74330(3) 0.29319(4) 0.89554(6) 0.0605(3) Uani 1 1 d U
O1 O 0.7157(2) 0.3132(3) 0.6680(5) 0.0535(12) Uani 1 1 d U
O2 O 0.66135(18) 0.2677(3) 0.5176(4) 0.0375(11) Uani 1 1 d U
O5 O 0.8285(3) 0.3917(4) 0.6432(7) 0.0747(12) Uani 1 1 d U
H5A H 0.8589 0.3907 0.6231 0.112 Uiso 1 1 d R
H5B H 0.8300 0.4003 0.7187 0.112 Uiso 1 1 d R
O6 O 0.8040(3) 0.4031(4) 0.8844(7) 0.0819(13) Uani 1 1 d U
H6A H 0.8203 0.4109 0.9543 0.123 Uiso 1 1 d R
H6B H 0.7854 0.4379 0.8615 0.123 Uiso 1 1 d R
C1 C 0.6717(2) 0.3046(4) 0.6104(6) 0.0294(14) Uani 1 1 d U
C2 C 0.6269(2) 0.3429(3) 0.6522(5) 0.0223(12) Uani 1 1 d U
C3 C 0.6360(2) 0.3984(3) 0.7319(5) 0.0239(12) Uani 1 1 d U
H3 H 0.6697 0.4088 0.7647 0.029 Uiso 1 1 calc R
C4 C 0.5959(2) 0.4378(3) 0.7628(5) 0.0199(12) Uani 1 1 d U
H4 H 0.6028 0.4753 0.8145 0.024 Uiso 1 1 calc R
C5 C 0.5447(2) 0.4219(3) 0.7168(5) 0.0167(11) Uani 1 1 d U
C6 C 0.5361(2) 0.3644(3) 0.6425(5) 0.0203(12) Uani 1 1 d U
H6 H 0.5023 0.3513 0.6155 0.024 Uiso 1 1 calc R
C7 C 0.5764(2) 0.3265(3) 0.6081(5) 0.0261(13) Uani 1 1 d U
H7 H 0.5697 0.2896 0.5549 0.031 Uiso 1 1 calc R
C9 C 0.3744(2) 0.6507(3) 0.8573(6) 0.0267(13) Uani 1 1 d U
C10 C 0.3992(2) 0.6031(3) 0.9359(6) 0.0282(13) Uani 1 1 d U
H10 H 0.3879 0.5958 1.0111 0.034 Uiso 1 1 calc R
C11 C 0.4408(2) 0.5660(3) 0.9041(5) 0.0217(12) Uani 1 1 d U
H11 H 0.4579 0.5348 0.9589 0.026 Uiso 1 1 calc R
C12 C 0.45718(19) 0.5751(3) 0.7905(5) 0.0155(11) Uani 1 1 d U
C13 C 0.4327(2) 0.6240(3) 0.7138(5) 0.0269(13) Uani 1 1 d U
H13 H 0.4443 0.6324 0.6392 0.032 Uiso 1 1 calc R
C14 C 0.3909(2) 0.6611(4) 0.7461(6) 0.0307(14) Uani 1 1 d U
H14 H 0.3741 0.6929 0.6923 0.037 Uiso 1 1 calc R
C15 C 0.5000 0.4625(4) 0.7500 0.0168(15) Uani 1 2 d SU
C16 C 0.5000 0.5330(4) 0.7500 0.0170(15) Uani 1 2 d SU
C8 C 0.3282(2) 0.6889(4) 0.8973(6) 0.0321(15) Uani 1 1 d U
O3 O 0.3160(2) 0.6731(3) 0.9978(5) 0.0520(15) Uani 1 1 d U
O4 O 0.3061(2) 0.7334(3) 0.8263(5) 0.0434(13) Uani 1 1 d U
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 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_3
O2 Ag1 O1 163.2(2) 7_656 .
O2 Ag1 O5 98.7(2) 7_656 .
O1 Ag1 O5 89.5(2) . .
O2 Ag1 Ag1 79.40(14) 7_656 7_656
O1 Ag1 Ag1 84.21(16) . 7_656
O5 Ag1 Ag1 132.16(16) . 7_656
O3 Ag2 O4 162.9(2) 5_667 3_545
O3 Ag2 O1 111.14(18) 5_667 .
O4 Ag2 O1 82.38(17) 3_545 .
O3 Ag2 O6 104.6(2) 5_667 .
O4 Ag2 O6 86.2(2) 3_545 .
O1 Ag2 O6 85.9(2) . .
O3 Ag2 Ag2 75.86(14) 5_667 7_657
O4 Ag2 Ag2 87.35(13) 3_545 7_657
O1 Ag2 Ag2 151.77(16) . 7_657
O6 Ag2 Ag2 119.67(17) . 7_657
C1 O1 Ag1 121.4(5) . .
C1 O1 Ag2 127.5(5) . .
Ag1 O1 Ag2 98.6(2) . .
C1 O2 Ag1 128.0(4) . 7_656
O1 C1 O2 125.7(6) . .
O1 C1 C2 118.2(6) . .
O2 C1 C2 116.0(5) . .
C7 C2 C3 118.9(5) . .
C7 C2 C1 121.2(6) . .
C3 C2 C1 119.9(5) . .
C4 C3 C2 120.9(5) . .
C3 C4 C5 120.4(6) . .
C6 C5 C4 118.0(5) . .
C6 C5 C15 119.8(5) . .
C4 C5 C15 122.2(5) . .
C7 C6 C5 121.4(5) . .
C6 C7 C2 120.3(6) . .
C14 C9 C10 119.5(5) . .
C14 C9 C8 122.6(6) . .
C10 C9 C8 117.8(5) . .
C9 C10 C11 120.7(6) . .
C10 C11 C12 120.2(5) . .
C13 C12 C11 118.5(5) . .
C13 C12 C16 119.6(5) . .
C11 C12 C16 121.8(5) . .
C12 C13 C14 120.9(5) . .
C9 C14 C13 120.1(6) . .
C16 C15 C5 121.9(3) . 2_656
C16 C15 C5 121.9(3) . .
C5 C15 C5 116.2(7) 2_656 .
C15 C16 C12 123.0(3) . .
C15 C16 C12 123.0(3) . 2_656
C12 C16 C12 114.0(7) . 2_656
O3 C8 O4 125.8(6) . .
O3 C8 C9 116.4(6) . .
O4 C8 C9 117.8(6) . .
C8 O3 Ag2 134.5(4) . 5_667
C8 O4 Ag2 116.2(4) . 3_455
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 O2 2.172(4) 7_656
Ag1 O1 2.192(5) .
Ag1 O5 2.557(8) .
Ag1 Ag1 2.8472(13) 7_656
Ag2 O3 2.161(5) 5_667
Ag2 O4 2.220(4) 3_545
Ag2 O1 2.568(6) .
Ag2 O6 2.667(8) .
Ag2 Ag2 2.8468(14) 7_657
O1 C1 1.251(9) .
O2 C1 1.256(8) .
O2 Ag1 2.172(4) 7_656
C1 C2 1.506(8) .
C2 C7 1.383(9) .
C2 C3 1.394(9) .
C3 C4 1.371(8) .
C4 C5 1.403(8) .
C5 C6 1.388(8) .
C5 C15 1.491(6) .
C6 C7 1.376(8) .
C9 C14 1.372(9) .
C9 C10 1.375(9) .
C9 C8 1.525(8) .
C10 C11 1.384(8) .
C11 C12 1.392(7) .
C12 C13 1.378(8) .
C12 C16 1.496(6) .
C13 C14 1.389(8) .
C15 C16 1.367(11) .
C15 C5 1.491(6) 2_656
C16 C12 1.496(6) 2_656
C8 O3 1.237(8) .
C8 O4 1.259(8) .
O3 Ag2 2.161(5) 5_667
O4 Ag2 2.220(4) 3_455
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.500 0.000 0.060 1457.1 115.0
2 1.000 0.500 0.014 1457.1 115.0
