#------------------------------------------------------------------------------
#$Date: 2020-04-04 06:54:10 +0300 (Sat, 04 Apr 2020) $
#$Revision: 250038 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/75/4517500.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_4517500
loop_
_publ_author_name
'Li, Cheng-Peng'
'Zhou, Hang'
'Chen, Jing'
'Wang, Jia-Jun'
'Du, Miao'
'Zhou, Wuzong'
_publ_section_title
;
 A Highly Efficient Coordination Polymer for Selective Trapping and
 Sensing of Perrhenate/Pertechnetate.
;
_journal_issue                   13
_journal_name_full               'ACS applied materials & interfaces'
_journal_page_first              15246
_journal_page_last               15254
_journal_paper_doi               10.1021/acsami.0c00775
_journal_volume                  12
_journal_year                    2020
_chemical_formula_sum            'C26 H18 Ag F6 N4 Sb'
_chemical_formula_weight         730.06
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 102.312(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.1795(3)
_cell_length_b                   8.7989(2)
_cell_length_c                   20.5217(4)
_cell_measurement_reflns_used    5243
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      73.6360
_cell_measurement_theta_min      4.2110
_cell_volume                     2501.48(9)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            9150
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.788
_diffrn_reflns_theta_min         3.470
_exptl_absorpt_coefficient_mu    15.467
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.02388
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'light colourless'
_exptl_crystal_density_diffrn    1.939
_exptl_crystal_description       block
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.977
_refine_diff_density_min         -1.921
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         4896
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0436
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0680P)²+3.9310P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1191
_refine_ls_wR_factor_ref         0.1235
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4339
_reflns_number_total             4896
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            am0c00775_si_002.cif
_cod_data_source_block           tjnu302
_cod_depositor_comments
'Adding full bibliography for 4517500--4517501.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4517500
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 0.41989(3) 0.77855(4) 0.33719(2) 0.05039(14) Uani 1 1 d . . . . .
Ag1 Ag 0.54376(2) 0.71842(5) 0.63006(2) 0.04484(14) Uani 1 1 d . . . . .
N1 N 0.6720(2) 0.7753(4) 0.58901(17) 0.0306(7) Uani 1 1 d . . . . .
N3 N 1.0291(2) 0.8246(4) 0.23716(16) 0.0313(7) Uani 1 1 d . . . . .
N2 N 0.3897(2) 0.6995(5) 0.56606(19) 0.0381(8) Uani 1 1 d . . . . .
C9 C 1.0183(2) 0.9162(4) 0.36622(17) 0.0225(7) Uani 1 1 d . . . . .
C8 C 1.0105(2) 0.9645(4) 0.43471(17) 0.0221(7) Uani 1 1 d . . . . .
C6 C 0.9189(2) 0.9471(4) 0.52327(17) 0.0222(7) Uani 1 1 d . . . . .
C3 C 0.8335(2) 0.8834(4) 0.54541(17) 0.0224(7) Uani 1 1 d . . . . .
C10 C 0.9405(3) 0.9310(5) 0.31346(18) 0.0279(8) Uani 1 1 d . . . . .
H10 H 0.882496 0.970359 0.320221 0.033 Uiso 1 1 calc R U . . .
C13 C 1.1024(3) 0.8514(5) 0.35348(18) 0.0271(8) Uani 1 1 d . . . . .
H13 H 1.156402 0.837972 0.387733 0.033 Uiso 1 1 calc R U . . .
C22 C -0.1117(3) 0.5323(5) 0.36514(19) 0.0282(8) Uani 1 1 d . . . . .
N4 N -0.2164(3) 0.5828(5) 0.23427(19) 0.0439(9) Uani 1 1 d . . . . .
F1 F 0.4944(4) 0.7257(5) 0.2752(3) 0.0903(14) Uani 1 1 d . . . . .
C7 C 0.9312(2) 0.9146(4) 0.45879(18) 0.0242(7) Uani 1 1 d . . . . .
H7 H 0.884322 0.857022 0.430820 0.029 Uiso 1 1 calc R U . . .
C2 C 0.7415(3) 0.8947(5) 0.50566(19) 0.0299(8) Uani 1 1 d . . . . .
H2 H 0.732410 0.937744 0.463399 0.036 Uiso 1 1 calc R U . . .
C19 C 0.0969(3) 0.5475(5) 0.51448(19) 0.0267(7) Uani 1 1 d . . . . .
C5 C 0.7609(3) 0.7585(5) 0.6268(2) 0.0310(8) Uani 1 1 d . . . . .
H5 H 0.768040 0.710154 0.667811 0.037 Uiso 1 1 calc R U . . .
C4 C 0.8430(3) 0.8108(5) 0.60682(19) 0.0275(8) Uani 1 1 d . . . . .
H4 H 0.903681 0.797372 0.634246 0.033 Uiso 1 1 calc R U . . .
C21 C -0.0550(3) 0.5086(5) 0.4343(2) 0.0282(8) Uani 1 1 d . . . . .
C18 C 0.1975(3) 0.6067(5) 0.52883(19) 0.0274(8) Uani 1 1 d . . . . .
C11 C 0.9493(3) 0.8867(5) 0.25010(19) 0.0318(8) Uani 1 1 d . . . . .
H11 H 0.896787 0.901086 0.214833 0.038 Uiso 1 1 calc R U . . .
C20 C 0.0421(3) 0.5527(5) 0.4496(2) 0.0293(8) Uani 1 1 d . . . . .
H20 H 0.070716 0.586440 0.415511 0.035 Uiso 1 1 calc R U . . .
C23 C -0.2009(3) 0.6054(5) 0.3526(2) 0.0318(8) Uani 1 1 d . . . . .
H23 H -0.227705 0.637679 0.387778 0.038 Uiso 1 1 calc R U . . .
C12 C 1.1039(3) 0.8072(5) 0.2887(2) 0.0320(9) Uani 1 1 d . . . . .
H12 H 1.160024 0.763145 0.280748 0.038 Uiso 1 1 calc R U . . .
F2 F 0.5111(3) 0.9219(6) 0.3760(2) 0.0967(15) Uani 1 1 d . . . . .
C17 C 0.2253(3) 0.7184(5) 0.5772(2) 0.0333(9) Uani 1 1 d . . . . .
H17 H 0.180231 0.762894 0.598225 0.040 Uiso 1 1 calc R U . . .
C1 C 0.6631(3) 0.8412(6) 0.5294(2) 0.0337(9) Uani 1 1 d . . . . .
H1 H 0.601644 0.851691 0.502574 0.040 Uiso 1 1 calc R U . . .
F4 F 0.3410(4) 0.8307(7) 0.3964(3) 0.1034(16) Uani 1 1 d . . . . .
C24 C -0.2492(3) 0.6295(6) 0.2875(2) 0.0379(10) Uani 1 1 d . . . . .
H24 H -0.307783 0.681012 0.280182 0.045 Uiso 1 1 calc R U . . .
C16 C 0.3212(3) 0.7620(5) 0.5934(2) 0.0349(9) Uani 1 1 d . . . . .
H16 H 0.339039 0.838587 0.624842 0.042 Uiso 1 1 calc R U . . .
F3 F 0.4802(4) 0.6275(7) 0.3940(3) 0.1085(19) Uani 1 1 d . . . . .
C15 C 0.2666(3) 0.5513(6) 0.4972(2) 0.0377(10) Uani 1 1 d . . . . .
H15 H 0.249638 0.482475 0.462290 0.045 Uiso 1 1 calc R U . . .
C25 C -0.0764(3) 0.4869(6) 0.3101(2) 0.0380(9) Uani 1 1 d . . . . .
H25 H -0.016557 0.439382 0.315802 0.046 Uiso 1 1 calc R U . . .
C14 C 0.3616(3) 0.5983(6) 0.5176(2) 0.0420(11) Uani 1 1 d . . . . .
H14 H 0.407656 0.557319 0.496503 0.050 Uiso 1 1 calc R U . . .
C26 C -0.1310(3) 0.5128(6) 0.2468(2) 0.0446(11) Uani 1 1 d . . . . .
H26 H -0.106637 0.479401 0.210672 0.054 Uiso 1 1 calc R U . . .
F5 F 0.3271(4) 0.6313(7) 0.2979(4) 0.130(2) Uani 1 1 d . . . . .
F6 F 0.3579(5) 0.9268(8) 0.2752(3) 0.141(3) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.0562 5.8946 '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'
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
_geom_angle_publ_flag
F3 Sb1 F2 91.8(3) . . ?
F3 Sb1 F4 91.5(2) . . ?
F2 Sb1 F4 90.7(2) . . ?
F3 Sb1 F1 89.9(2) . . ?
F2 Sb1 F1 91.0(2) . . ?
F4 Sb1 F1 177.7(3) . . ?
F3 Sb1 F5 87.9(3) . . ?
F2 Sb1 F5 179.6(3) . . ?
F4 Sb1 F5 89.3(3) . . ?
F1 Sb1 F5 89.0(3) . . ?
F3 Sb1 F6 177.1(3) . . ?
F2 Sb1 F6 90.1(3) . . ?
F4 Sb1 F6 90.6(3) . . ?
F1 Sb1 F6 87.9(3) . . ?
F5 Sb1 F6 90.3(3) . . ?
N1 Ag1 N3 130.79(13) . 4_576 ?
N1 Ag1 N2 123.68(13) . . ?
N3 Ag1 N2 105.50(13) 4_576 . ?
C1 N1 C5 118.2(3) . . ?
C1 N1 Ag1 121.4(3) . . ?
C5 N1 Ag1 120.1(3) . . ?
C11 N3 C12 116.9(3) . . ?
C11 N3 Ag1 121.0(3) . 4_675 ?
C12 N3 Ag1 121.5(3) . 4_675 ?
C14 N2 C16 117.3(3) . . ?
C14 N2 Ag1 124.9(3) . . ?
C16 N2 Ag1 114.6(3) . . ?
C10 C9 C13 117.7(3) . . ?
C10 C9 C8 120.3(3) . . ?
C13 C9 C8 122.0(3) . . ?
C7 C8 C6 118.7(3) . 3_776 ?
C7 C8 C9 118.1(3) . . ?
C6 C8 C9 123.2(3) 3_776 . ?
C7 C6 C8 118.4(3) . 3_776 ?
C7 C6 C3 119.0(3) . . ?
C8 C6 C3 122.6(3) 3_776 . ?
C2 C3 C4 117.5(3) . . ?
C2 C3 C6 121.1(3) . . ?
C4 C3 C6 121.3(3) . . ?
C9 C10 C11 119.5(3) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
C12 C13 C9 118.8(3) . . ?
C12 C13 H13 120.6 . . ?
C9 C13 H13 120.6 . . ?
C25 C22 C23 117.0(4) . . ?
C25 C22 C21 121.3(4) . . ?
C23 C22 C21 121.7(4) . . ?
C26 N4 C24 116.3(4) . . ?
C8 C7 C6 122.9(3) . . ?
C8 C7 H7 118.5 . . ?
C6 C7 H7 118.5 . . ?
C3 C2 C1 119.6(3) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
C20 C19 C21 119.2(3) . 3_566 ?
C20 C19 C18 119.6(3) . . ?
C21 C19 C18 121.1(3) 3_566 . ?
N1 C5 C4 122.4(4) . . ?
N1 C5 H5 118.8 . . ?
C4 C5 H5 118.8 . . ?
C5 C4 C3 119.5(3) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C20 C21 C19 118.9(4) . 3_566 ?
C20 C21 C22 118.7(4) . . ?
C19 C21 C22 122.3(3) 3_566 . ?
C15 C18 C17 117.7(4) . . ?
C15 C18 C19 122.1(4) . . ?
C17 C18 C19 120.1(4) . . ?
N3 C11 C10 123.5(4) . . ?
N3 C11 H11 118.3 . . ?
C10 C11 H11 118.3 . . ?
C19 C20 C21 121.9(4) . . ?
C19 C20 H20 119.1 . . ?
C21 C20 H20 119.1 . . ?
C24 C23 C22 119.6(4) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
N3 C12 C13 123.6(4) . . ?
N3 C12 H12 118.2 . . ?
C13 C12 H12 118.2 . . ?
C16 C17 C18 118.7(4) . . ?
C16 C17 H17 120.6 . . ?
C18 C17 H17 120.6 . . ?
N1 C1 C2 122.8(4) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
N4 C24 C23 123.6(4) . . ?
N4 C24 H24 118.2 . . ?
C23 C24 H24 118.2 . . ?
N2 C16 C17 123.3(4) . . ?
N2 C16 H16 118.3 . . ?
C17 C16 H16 118.3 . . ?
C18 C15 C14 119.8(4) . . ?
C18 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C26 C25 C22 119.3(4) . . ?
C26 C25 H25 120.3 . . ?
C22 C25 H25 120.3 . . ?
N2 C14 C15 122.9(4) . . ?
N2 C14 H14 118.6 . . ?
C15 C14 H14 118.6 . . ?
N4 C26 C25 124.2(4) . . ?
N4 C26 H26 117.9 . . ?
C25 C26 H26 117.9 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sb1 F3 1.853(4) . ?
Sb1 F2 1.860(4) . ?
Sb1 F4 1.876(4) . ?
Sb1 F1 1.877(4) . ?
Sb1 F5 1.899(5) . ?
Sb1 F6 1.901(5) . ?
Ag1 N1 2.219(3) . ?
Ag1 N3 2.283(3) 4_576 ?
Ag1 N2 2.302(3) . ?
N1 C1 1.336(5) . ?
N1 C5 1.339(5) . ?
N3 C11 1.333(5) . ?
N3 C12 1.338(5) . ?
N2 C14 1.332(6) . ?
N2 C16 1.339(6) . ?
C9 C10 1.377(5) . ?
C9 C13 1.396(5) . ?
C9 C8 1.495(5) . ?
C8 C7 1.393(4) . ?
C8 C6 1.408(5) 3_776 ?
C6 C7 1.401(5) . ?
C6 C3 1.490(4) . ?
C3 C2 1.387(5) . ?
C3 C4 1.393(5) . ?
C10 C11 1.388(5) . ?
C10 H10 0.9300 . ?
C13 C12 1.390(5) . ?
C13 H13 0.9300 . ?
C22 C25 1.388(6) . ?
C22 C23 1.393(6) . ?
C22 C21 1.489(5) . ?
N4 C26 1.334(6) . ?
N4 C24 1.339(7) . ?
C7 H7 0.9300 . ?
C2 C1 1.387(5) . ?
C2 H2 0.9300 . ?
C19 C20 1.392(5) . ?
C19 C21 1.403(5) 3_566 ?
C19 C18 1.488(5) . ?
C5 C4 1.392(5) . ?
C5 H5 0.9300 . ?
C4 H4 0.9300 . ?
C21 C20 1.399(5) . ?
C18 C15 1.374(6) . ?
C18 C17 1.393(6) . ?
C11 H11 0.9300 . ?
C20 H20 0.9300 . ?
C23 C24 1.382(6) . ?
C23 H23 0.9300 . ?
C12 H12 0.9300 . ?
C17 C16 1.384(6) . ?
C17 H17 0.9300 . ?
C1 H1 0.9300 . ?
C24 H24 0.9300 . ?
C16 H16 0.9300 . ?
C15 C14 1.385(6) . ?
C15 H15 0.9300 . ?
C25 C26 1.383(6) . ?
C25 H25 0.9300 . ?
C14 H14 0.9300 . ?
C26 H26 0.9300 . ?
