#------------------------------------------------------------------------------
#$Date: 2019-01-11 01:20:06 +0200 (Fri, 11 Jan 2019) $
#$Revision: 212896 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/27/7122771.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_7122771
loop_
_publ_author_name
'Li, Cheng-Peng'
'Ai, Jin-Yun'
'Zhou, Hang'
'Chen, Qi'
'Yang, Yijie'
'He, Hongming'
'Du, Miao'
_publ_section_title
;
 Ultra-highly selective trapping of perrhenate/pertechnetate by a flexible
 cationic coordination framework
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C8CC09364D
_journal_year                    2019
_chemical_formula_sum            'C21 H21 Ag N9 O5 Re'
_chemical_formula_weight         773.54
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-10-19 deposited with the CCDC.
2019-01-08 downloaded from the CCDC.
;
_cell_angle_alpha                103.728(4)
_cell_angle_beta                 98.178(4)
_cell_angle_gamma                112.943(4)
_cell_formula_units_Z            2
_cell_length_a                   9.0819(3)
_cell_length_b                   11.3685(4)
_cell_length_c                   13.9457(6)
_cell_measurement_reflns_used    5271
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      73.612
_cell_measurement_theta_min      4.451
_cell_volume                     1242.94(10)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.963
_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  0.0329
_diffrn_reflns_av_unetI/netI     0.0431
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8212
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.824
_diffrn_reflns_theta_min         3.381
_exptl_absorpt_coefficient_mu    16.152
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.067
_exptl_crystal_description       block
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.180
_exptl_transmission_factor_max   0.864
_exptl_transmission_factor_min   0.864
_refine_diff_density_max         2.252
_refine_diff_density_min         -2.158
_refine_diff_density_rms         0.183
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         4857
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0515
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0831P)²+5.5342P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1372
_refine_ls_wR_factor_ref         0.1419
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4393
_reflns_number_total             4857
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8cc09364d2.cif
_cod_data_source_block           216Re
_cod_original_cell_volume        1242.94(9)
_cod_database_code               7122771
_shelx_shelxl_version_number     2014/7
_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.
;
_shelx_estimated_absorpt_t_min   0.141
_shelx_estimated_absorpt_t_max   0.159
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Ag1 Ag 0.76178(5) 0.69744(4) 0.60634(3) 0.03064(14) Uani 1 1 d . .
C1 C 0.0100(10) 0.6015(8) 0.7571(7) 0.0500(19) Uani 1 1 d . .
H1 H -0.0600 0.5099 0.7272 0.060 Uiso 1 1 calc R U
C2 C 0.1507(10) 0.6535(8) 0.8310(7) 0.053(2) Uani 1 1 d . .
H2 H 0.1951 0.6058 0.8613 0.064 Uiso 1 1 calc R U
C3 C 0.1091(8) 0.8143(7) 0.7904(5) 0.0344(14) Uani 1 1 d . .
H3 H 0.1229 0.8993 0.7892 0.041 Uiso 1 1 calc R U
C4 C 0.3611(7) 0.8942(6) 0.9269(5) 0.0259(11) Uani 1 1 d . .
C5 C 0.5177(7) 0.9027(6) 0.9282(4) 0.0242(11) Uani 1 1 d . .
C6 C 0.6551(7) 1.0066(6) 1.0005(5) 0.0278(12) Uani 1 1 d . .
H6 H 0.7595 1.0108 1.0008 0.033 Uiso 1 1 calc R U
C7 C 0.5971(8) 0.8256(7) 0.7710(5) 0.0311(13) Uani 1 1 d . .
H7 H 0.6169 0.9020 0.7514 0.037 Uiso 1 1 calc R U
C8 C 0.5775(11) 0.6336(7) 0.7769(6) 0.0468(18) Uani 1 1 d . .
H8 H 0.5794 0.5501 0.7594 0.056 Uiso 1 1 calc R U
C9 C 0.5343(12) 0.6844(8) 0.8586(7) 0.050(2) Uani 1 1 d . .
H9 H 0.5049 0.6457 0.9089 0.060 Uiso 1 1 calc R U
C10 C 0.7809(8) 0.4392(6) 0.4442(5) 0.0338(14) Uani 1 1 d . .
H10 H 0.8485 0.4963 0.4142 0.041 Uiso 1 1 calc R U
C11 C 0.7506(8) 0.3091(6) 0.4269(5) 0.0322(13) Uani 1 1 d . .
H11 H 0.7913 0.2608 0.3836 0.039 Uiso 1 1 calc R U
C12 C 0.6178(7) 0.3671(6) 0.5356(5) 0.0256(11) Uani 1 1 d . .
H12 H 0.5497 0.3620 0.5799 0.031 Uiso 1 1 calc R U
C13 C 0.5757(7) 0.1306(5) 0.4934(4) 0.0215(10) Uani 1 1 d . .
C14 C 0.4064(7) 0.0695(5) 0.4856(4) 0.0226(11) Uani 1 1 d . .
H14 H 0.3430 0.1151 0.4757 0.027 Uiso 1 1 calc R U
C15 C 0.3324(7) -0.0593(5) 0.4927(4) 0.0210(10) Uani 1 1 d . .
C16 C 0.0402(8) -0.2064(7) 0.3904(5) 0.0368(14) Uani 1 1 d . .
H16 H 0.0593 -0.2348 0.3272 0.044 Uiso 1 1 calc R U
C17 C -0.1083(8) -0.2414(7) 0.4131(6) 0.0375(15) Uani 1 1 d . .
H17 H -0.2103 -0.2999 0.3666 0.045 Uiso 1 1 calc R U
C18 C 0.0746(7) -0.1052(6) 0.5521(5) 0.0282(12) Uani 1 1 d . .
H18 H 0.1257 -0.0501 0.6197 0.034 Uiso 1 1 calc R U
C19 C 0.900(4) 0.649(3) -0.0125(18) 0.260(17) Uiso 1 1 d D .
H19A H 0.9478 0.7013 -0.0542 0.391 Uiso 1 1 calc R U
H19B H 0.7947 0.5754 -0.0524 0.391 Uiso 1 1 calc R U
H19C H 0.9723 0.6132 0.0120 0.391 Uiso 1 1 calc R U
C20 C 0.766(3) 0.638(2) 0.1119(19) 0.184(10) Uiso 1 1 d D .
H20A H 0.8244 0.5980 0.1451 0.276 Uiso 1 1 calc R U
H20B H 0.6754 0.5689 0.0562 0.276 Uiso 1 1 calc R U
H20C H 0.7239 0.6831 0.1600 0.276 Uiso 1 1 calc R U
C21 C 0.949(3) 0.877(2) 0.109(2) 0.33(2) Uiso 1 1 d D .
H21 H 1.0204 0.9436 0.0873 0.394 Uiso 1 1 calc R U
N1 N -0.0165(7) 0.7019(6) 0.7318(4) 0.0374(13) Uani 1 1 d . .
N2 N 0.2176(7) 0.7926(5) 0.8534(4) 0.0286(10) Uani 1 1 d . .
N3 N 0.5421(6) 0.8061(5) 0.8530(4) 0.0266(10) Uani 1 1 d . .
N4 N 0.6189(7) 0.7224(5) 0.7221(4) 0.0319(11) Uani 1 1 d . .
N5 N 0.6980(7) 0.4764(5) 0.5123(4) 0.0285(10) Uani 1 1 d . .
N6 N 0.6468(6) 0.2621(5) 0.4867(4) 0.0244(10) Uani 1 1 d . .
N7 N 0.1565(6) -0.1201(4) 0.4806(4) 0.0236(9) Uani 1 1 d . .
N8 N -0.0866(6) -0.1779(5) 0.5151(4) 0.0295(11) Uani 1 1 d . .
N9 N 0.8758(13) 0.7329(13) 0.0737(9) 0.097(3) Uiso 1 1 d D .
O1 O 0.5972(11) 0.2845(8) 0.9247(5) 0.074(2) Uani 1 1 d . .
O2 O 0.5032(16) 0.3006(9) 0.7302(7) 0.103(3) Uani 1 1 d . .
O3 O 0.4342(18) 0.0491(10) 0.7541(8) 0.138(5) Uani 1 1 d . .
O4 O 0.7436(17) 0.219(2) 0.7746(10) 0.202(9) Uani 1 1 d . .
O5 O 0.879(4) 0.880(4) 0.180(2) 0.39(2) Uiso 1 1 d D .
Re1 Re 0.56739(5) 0.21436(4) 0.79698(3) 0.04770(15) 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
C C 0.0181 0.0091 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -5.2083 5.8923 '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
N4 Ag1 N8 138.38(19) . 1_665
N4 Ag1 N5 116.56(19) . .
N8 Ag1 N5 102.69(19) 1_665 .
N4 Ag1 N1 92.6(2) . 1_655
N8 Ag1 N1 100.9(2) 1_665 1_655
N5 Ag1 N1 90.25(19) . 1_655
C2 C1 N1 110.5(7) . .
C2 C1 H1 124.8 . .
N1 C1 H1 124.8 . .
C1 C2 N2 106.5(6) . .
C1 C2 H2 126.8 . .
N2 C2 H2 126.8 . .
N1 C3 N2 112.2(6) . .
N1 C3 H3 123.9 . .
N2 C3 H3 123.9 . .
C6 C4 C5 118.9(6) 2_677 .
C6 C4 N2 118.2(5) 2_677 .
C5 C4 N2 122.9(5) . .
C6 C5 C4 120.6(5) . .
C6 C5 N3 118.2(5) . .
C4 C5 N3 121.2(5) . .
C5 C6 C4 120.5(5) . 2_677
C5 C6 H6 119.8 . .
C4 C6 H6 119.8 2_677 .
N4 C7 N3 110.9(6) . .
N4 C7 H7 124.6 . .
N3 C7 H7 124.6 . .
C9 C8 N4 110.3(6) . .
C9 C8 H8 124.9 . .
N4 C8 H8 124.9 . .
C8 C9 N3 105.7(6) . .
C8 C9 H9 127.1 . .
N3 C9 H9 127.1 . .
C11 C10 N5 111.0(5) . .
C11 C10 H10 124.5 . .
N5 C10 H10 124.5 . .
C10 C11 N6 105.8(5) . .
C10 C11 H11 127.1 . .
N6 C11 H11 127.1 . .
N5 C12 N6 111.8(5) . .
N5 C12 H12 124.1 . .
N6 C12 H12 124.1 . .
C15 C13 C14 118.7(5) 2_656 .
C15 C13 N6 122.8(5) 2_656 .
C14 C13 N6 118.5(5) . .
C15 C14 C13 120.1(5) . .
C15 C14 H14 119.9 . .
C13 C14 H14 119.9 . .
C14 C15 C13 121.2(5) . 2_656
C14 C15 N7 118.1(5) . .
C13 C15 N7 120.7(5) 2_656 .
C17 C16 N7 105.5(6) . .
C17 C16 H16 127.2 . .
N7 C16 H16 127.2 . .
C16 C17 N8 110.3(6) . .
C16 C17 H17 124.8 . .
N8 C17 H17 124.8 . .
N8 C18 N7 112.0(6) . .
N8 C18 H18 124.0 . .
N7 C18 H18 124.0 . .
N9 C19 H19A 109.4 . .
N9 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
N9 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
N9 C20 H20A 109.5 . .
N9 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
N9 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
O5 C21 N9 93(2) . .
O5 C21 H21 133.7 . .
N9 C21 H21 133.7 . .
C3 N1 C1 105.6(6) . .
C3 N1 Ag1 122.3(5) . 1_455
C1 N1 Ag1 132.1(5) . 1_455
C3 N2 C2 105.3(6) . .
C3 N2 C4 125.0(5) . .
C2 N2 C4 129.7(6) . .
C7 N3 C9 107.4(5) . .
C7 N3 C5 125.8(5) . .
C9 N3 C5 126.3(5) . .
C7 N4 C8 105.7(5) . .
C7 N4 Ag1 132.3(5) . .
C8 N4 Ag1 119.6(4) . .
C12 N5 C10 104.9(5) . .
C12 N5 Ag1 126.4(4) . .
C10 N5 Ag1 125.6(4) . .
C12 N6 C11 106.5(5) . .
C12 N6 C13 125.6(5) . .
C11 N6 C13 127.9(5) . .
C18 N7 C16 107.3(5) . .
C18 N7 C15 127.9(5) . .
C16 N7 C15 124.8(5) . .
C18 N8 C17 104.8(5) . .
C18 N8 Ag1 119.9(4) . 1_445
C17 N8 Ag1 118.3(4) . 1_445
C21 N9 C19 126.5(14) . .
C21 N9 C20 130.2(14) . .
C19 N9 C20 103(2) . .
O4 Re1 O3 104.4(9) . .
O4 Re1 O1 109.5(6) . .
O3 Re1 O1 112.1(5) . .
O4 Re1 O2 109.1(8) . .
O3 Re1 O2 111.0(6) . .
O1 Re1 O2 110.4(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N4 2.244(5) .
Ag1 N8 2.314(5) 1_665
Ag1 N5 2.335(5) .
Ag1 N1 2.449(5) 1_655
C1 C2 1.339(11) .
C1 N1 1.366(10) .
C1 H1 0.9300 .
C2 N2 1.389(9) .
C2 H2 0.9300 .
C3 N1 1.306(9) .
C3 N2 1.360(8) .
C3 H3 0.9300 .
C4 C6 1.396(8) 2_677
C4 C5 1.384(8) .
C4 N2 1.403(8) .
C5 C6 1.377(9) .
C5 N3 1.437(7) .
C6 C4 1.396(8) 2_677
C6 H6 0.9300 .
C7 N4 1.312(8) .
C7 N3 1.343(8) .
C7 H7 0.9300 .
C8 C9 1.334(10) .
C8 N4 1.377(9) .
C8 H8 0.9300 .
C9 N3 1.379(8) .
C9 H9 0.9300 .
C10 C11 1.348(8) .
C10 N5 1.382(8) .
C10 H10 0.9300 .
C11 N6 1.383(7) .
C11 H11 0.9300 .
C12 N5 1.316(8) .
C12 N6 1.368(7) .
C12 H12 0.9300 .
C13 C15 1.396(8) 2_656
C13 C14 1.394(7) .
C13 N6 1.410(7) .
C14 C15 1.388(7) .
C14 H14 0.9300 .
C15 C13 1.396(8) 2_656
C15 N7 1.437(7) .
C16 C17 1.357(9) .
C16 N7 1.374(8) .
C16 H16 0.9300 .
C17 N8 1.380(9) .
C17 H17 0.9300 .
C18 N8 1.316(8) .
C18 N7 1.343(8) .
C18 H18 0.9300 .
C19 N9 1.449(17) .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C20 N9 1.424(16) .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C21 O5 1.249(19) .
C21 N9 1.433(19) .
C21 H21 0.9300 .
N1 Ag1 2.449(5) 1_455
N8 Ag1 2.314(5) 1_445
O1 Re1 1.704(7) .
O2 Re1 1.701(8) .
O3 Re1 1.685(10) .
O4 Re1 1.658(11) .
