#------------------------------------------------------------------------------
#$Date: 2021-03-05 03:44:26 +0200 (Fri, 05 Mar 2021) $
#$Revision: 262562 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/20/7242049.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_7242049
loop_
_publ_author_name
'Moon, Heehun'
'Lim, Sang Woo'
'Kim, Dongwon'
'Jung, Ok-Sang'
'Lee, Young-A'
_publ_section_title
;
 Supramolecular isomerism between cyclodimeric and sinusoidal 1D
 coordination polymers: competition of tunable argentophilic vs.
 electrostatic interactions
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              1272
_journal_page_last               1280
_journal_paper_doi               10.1039/D0CE01779E
_journal_volume                  23
_journal_year                    2021
_chemical_formula_sum            'C34 H52 Ag2 B2 F8 N4 Si4'
_chemical_formula_weight         1018.51
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-11-12 deposited with the CCDC.	2021-01-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.4530(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.3612(4)
_cell_length_b                   16.6277(8)
_cell_length_c                   14.6315(7)
_cell_measurement_reflns_used    9247
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.09
_cell_measurement_theta_min      2.45
_cell_volume                     2246.54(18)
_computing_cell_refinement       'Bruker APEX software'
_computing_data_collection       'Bruker APEX software'
_computing_data_reduction        'Bruker APEX software'
_computing_molecular_graphics    ORTEP
_computing_publication_material  CIFTAB
_computing_structure_refinement  SHELXL
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_av_unetI/netI     0.0150
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            37467
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.114
_diffrn_reflns_theta_min         2.450
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.040
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6590
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_description       block
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         2.572
_refine_diff_density_min         -0.861
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         5478
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0408
_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)+(0.0587P)²+4.6788P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1084
_refine_ls_wR_factor_ref         0.1173
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4687
_reflns_number_total             5478
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce01779e2.cif
_cod_data_source_block           BF4_a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'MULTI-SCAN' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7242046--7242052.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7242049
_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. 
;
_shelx_estimated_absorpt_t_min   0.624
_shelx_estimated_absorpt_t_max   0.819
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
B1 B 0.1715(5) 0.5112(3) 0.3557(4) 0.0559(13) Uani 1 1 d . . . . .
F1 F 0.2821(3) 0.47236(17) 0.4087(2) 0.0674(7) Uani 1 1 d . . . . .
C1 C 0.5310(4) 0.3826(2) 0.3157(2) 0.0392(7) Uani 1 1 d . . . . .
H1 H 0.428760 0.386196 0.311076 0.047 Uiso 1 1 calc R U . . .
N1 N 0.6132(3) 0.39201(15) 0.39867(17) 0.0276(5) Uani 1 1 d . . . . .
Si1 Si 0.82251(9) 0.35086(5) 0.13092(6) 0.02707(17) Uani 1 1 d . . . . .
Ag1 Ag 0.51804(2) 0.40582(2) 0.52099(2) 0.03054(9) Uani 1 1 d . . . . .
C2 C 0.5889(4) 0.3677(3) 0.2363(2) 0.0413(8) Uani 1 1 d . . . . .
H2 H 0.525881 0.360284 0.178994 0.050 Uiso 1 1 calc R U . . .
F2 F 0.1953(3) 0.59204(13) 0.35544(19) 0.0552(6) Uani 1 1 d . . . . .
N2 N 0.5821(3) 0.60529(16) 0.35851(18) 0.0284(5) Uani 1 1 d . . . . .
Si2 Si 0.80373(9) 0.65680(5) 0.09794(6) 0.02857(18) Uani 1 1 d . . . . .
F3 F 0.1132(5) 0.4793(2) 0.2797(2) 0.1119(15) Uani 1 1 d . . . . .
C3 C 0.7373(3) 0.36353(17) 0.2389(2) 0.0269(6) Uani 1 1 d . . . . .
F4 F 0.0576(4) 0.5020(3) 0.4147(3) 0.1122(14) Uani 1 1 d . . . . .
C4 C 0.8212(3) 0.3741(2) 0.3260(2) 0.0316(6) Uani 1 1 d . . . . .
H4 H 0.923786 0.371627 0.332429 0.038 Uiso 1 1 calc R U . . .
C5 C 0.7573(3) 0.3880(2) 0.4031(2) 0.0309(6) Uani 1 1 d . . . . .
H5 H 0.817632 0.394957 0.461476 0.037 Uiso 1 1 calc R U . . .
C6 C 0.5062(4) 0.6331(2) 0.2791(2) 0.0402(8) Uani 1 1 d . . . . .
H6 H 0.405120 0.641787 0.275463 0.048 Uiso 1 1 calc R U . . .
C7 C 0.5702(4) 0.6497(2) 0.2023(2) 0.0418(8) Uani 1 1 d . . . . .
H7 H 0.512840 0.670153 0.147621 0.050 Uiso 1 1 calc R U . . .
C8 C 0.7175(3) 0.63668(18) 0.2043(2) 0.0279(6) Uani 1 1 d . . . . .
C9 C 0.7940(3) 0.60661(18) 0.2867(2) 0.0290(6) Uani 1 1 d . . . . .
H9 H 0.894523 0.595580 0.291664 0.035 Uiso 1 1 calc R U . . .
C10 C 0.7239(3) 0.59267(17) 0.3615(2) 0.0274(6) Uani 1 1 d . . . . .
H10 H 0.779101 0.573275 0.417469 0.033 Uiso 1 1 calc R U . . .
C11 C 0.6977(4) 0.2881(2) 0.0471(3) 0.0437(8) Uani 1 1 d . . . . .
H11A H 0.736156 0.283592 -0.011047 0.066 Uiso 1 1 calc R U . . .
H11B H 0.601874 0.313446 0.035092 0.066 Uiso 1 1 calc R U . . .
H11C H 0.689415 0.234402 0.073305 0.066 Uiso 1 1 calc R U . . .
C12 C 1.0027(4) 0.3019(2) 0.1606(3) 0.0452(9) Uani 1 1 d . . . . .
H12A H 1.047090 0.297095 0.104713 0.068 Uiso 1 1 calc R U . . .
H12B H 0.990933 0.248255 0.186141 0.068 Uiso 1 1 calc R U . . .
H12C H 1.065031 0.334528 0.206724 0.068 Uiso 1 1 calc R U . . .
C13 C 0.8435(3) 0.45402(17) 0.0835(2) 0.0281(6) Uani 1 1 d . . . . .
H13A H 0.893656 0.488264 0.134129 0.034 Uiso 1 1 calc R U . . .
H13B H 0.906780 0.450238 0.035690 0.034 Uiso 1 1 calc R U . . .
C14 C 0.7029(3) 0.49592(18) 0.0407(2) 0.0324(6) Uani 1 1 d . . . . .
H14A H 0.637130 0.497619 0.087202 0.039 Uiso 1 1 calc R U . . .
H14B H 0.655087 0.463672 -0.012508 0.039 Uiso 1 1 calc R U . . .
C15 C 0.7251(4) 0.58163(19) 0.0076(2) 0.0333(6) Uani 1 1 d . . . . .
H15A H 0.630192 0.602277 -0.023330 0.040 Uiso 1 1 calc R U . . .
H15B H 0.789228 0.578981 -0.039769 0.040 Uiso 1 1 calc R U . . .
C16 C 0.7499(5) 0.7595(2) 0.0550(3) 0.0491(9) Uani 1 1 d . . . . .
H16A H 0.782555 0.768560 -0.004473 0.074 Uiso 1 1 calc R U . . .
H16B H 0.794438 0.799510 0.100070 0.074 Uiso 1 1 calc R U . . .
H16C H 0.644235 0.764672 0.046742 0.074 Uiso 1 1 calc R U . . .
C17 C 1.0059(4) 0.6522(2) 0.1279(2) 0.0376(7) Uani 1 1 d . . . . .
H17A H 1.048325 0.656998 0.071172 0.056 Uiso 1 1 calc R U . . .
H17B H 1.034617 0.600688 0.158010 0.056 Uiso 1 1 calc R U . . .
H17C H 1.040512 0.696351 0.170044 0.056 Uiso 1 1 calc R 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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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
_geom_angle_publ_flag
F3 B1 F1 118.7(4) . . ?
F3 B1 F2 117.1(4) . . ?
F1 B1 F2 111.3(3) . . ?
F3 B1 F4 102.6(4) . . ?
F1 B1 F4 100.0(4) . . ?
F2 B1 F4 103.6(4) . . ?
B1 F1 Ag1 175.1(3) . . ?
N1 C1 C2 122.5(3) . . ?
N1 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C1 N1 C5 117.6(3) . . ?
C1 N1 Ag1 121.1(2) . . ?
C5 N1 Ag1 121.2(2) . . ?
C12 Si1 C11 110.79(19) . . ?
C12 Si1 C13 109.98(16) . . ?
C11 Si1 C13 111.13(16) . . ?
C12 Si1 C3 110.10(15) . . ?
C11 Si1 C3 107.81(15) . . ?
C13 Si1 C3 106.93(13) . . ?
N2 Ag1 N1 168.80(10) 3_666 . ?
N2 Ag1 F1 96.26(10) 3_666 . ?
N1 Ag1 F1 87.00(10) . . ?
N2 Ag1 Ag1 101.32(7) 3_666 3_666 ?
N1 Ag1 Ag1 89.41(7) . 3_666 ?
F1 Ag1 Ag1 56.22(6) . 3_666 ?
C1 C2 C3 121.0(3) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 H2 119.5 . . ?
C10 N2 C6 117.7(3) . . ?
C10 N2 Ag1 121.8(2) . 3_666 ?
C6 N2 Ag1 120.2(2) . 3_666 ?
C16 Si2 C17 108.91(18) . . ?
C16 Si2 C15 108.66(18) . . ?
C17 Si2 C15 113.65(15) . . ?
C16 Si2 C8 108.10(15) . . ?
C17 Si2 C8 110.53(14) . . ?
C15 Si2 C8 106.82(14) . . ?
C2 C3 C4 115.5(3) . . ?
C2 C3 Si1 122.7(2) . . ?
C4 C3 Si1 121.7(2) . . ?
C5 C4 C3 120.9(3) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
N1 C5 C4 122.4(3) . . ?
N1 C5 H5 118.8 . . ?
C4 C5 H5 118.8 . . ?
N2 C6 C7 122.2(3) . . ?
N2 C6 H6 118.9 . . ?
C7 C6 H6 118.9 . . ?
C6 C7 C8 120.7(3) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 H7 119.7 . . ?
C9 C8 C7 116.2(3) . . ?
C9 C8 Si2 123.2(2) . . ?
C7 C8 Si2 120.6(2) . . ?
C10 C9 C8 120.2(3) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
N2 C10 C9 123.0(3) . . ?
N2 C10 H10 118.5 . . ?
C9 C10 H10 118.5 . . ?
Si1 C11 H11A 109.5 . . ?
Si1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si1 C12 H12A 109.5 . . ?
Si1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 Si1 115.7(2) . . ?
C14 C13 H13A 108.4 . . ?
Si1 C13 H13A 108.4 . . ?
C14 C13 H13B 108.4 . . ?
Si1 C13 H13B 108.4 . . ?
H13A C13 H13B 107.4 . . ?
C13 C14 C15 113.7(3) . . ?
C13 C14 H14A 108.8 . . ?
C15 C14 H14A 108.8 . . ?
C13 C14 H14B 108.8 . . ?
C15 C14 H14B 108.8 . . ?
H14A C14 H14B 107.7 . . ?
C14 C15 Si2 117.1(2) . . ?
C14 C15 H15A 108.0 . . ?
Si2 C15 H15A 108.0 . . ?
C14 C15 H15B 108.0 . . ?
Si2 C15 H15B 108.0 . . ?
H15A C15 H15B 107.3 . . ?
Si2 C16 H16A 109.5 . . ?
Si2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si2 C17 H17A 109.5 . . ?
Si2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
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
B1 F3 1.272(6) . ?
B1 F1 1.351(5) . ?
B1 F2 1.363(5) . ?
B1 F4 1.486(7) . ?
F1 Ag1 2.759(2) . ?
C1 N1 1.336(4) . ?
C1 C2 1.383(5) . ?
C1 H1 0.9500 . ?
N1 C5 1.342(4) . ?
N1 Ag1 2.139(2) . ?
Si1 C12 1.859(4) . ?
Si1 C11 1.867(4) . ?
Si1 C13 1.873(3) . ?
Si1 C3 1.894(3) . ?
Ag1 N2 2.136(2) 3_666 ?
Ag1 Ag1 3.1988(5) 3_666 ?
C2 C3 1.386(4) . ?
C2 H2 0.9500 . ?
N2 C10 1.338(4) . ?
N2 C6 1.340(4) . ?
Si2 C16 1.861(4) . ?
Si2 C17 1.873(4) . ?
Si2 C15 1.879(3) . ?
Si2 C8 1.897(3) . ?
C3 C4 1.394(4) . ?
C4 C5 1.380(4) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.386(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.392(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.389(4) . ?
C9 C10 1.385(4) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.529(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.530(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 C1 N1 C5 1.1(5) . . . . ?
C2 C1 N1 Ag1 -175.2(3) . . . . ?
N1 C1 C2 C3 -1.3(6) . . . . ?
C1 C2 C3 C4 0.9(5) . . . . ?
C1 C2 C3 Si1 -175.5(3) . . . . ?
C12 Si1 C3 C2 -154.0(3) . . . . ?
C11 Si1 C3 C2 -33.0(3) . . . . ?
C13 Si1 C3 C2 86.6(3) . . . . ?
C12 Si1 C3 C4 29.9(3) . . . . ?
C11 Si1 C3 C4 150.9(3) . . . . ?
C13 Si1 C3 C4 -89.5(3) . . . . ?
C2 C3 C4 C5 -0.3(5) . . . . ?
Si1 C3 C4 C5 176.1(2) . . . . ?
C1 N1 C5 C4 -0.5(5) . . . . ?
Ag1 N1 C5 C4 175.9(2) . . . . ?
C3 C4 C5 N1 0.1(5) . . . . ?
C10 N2 C6 C7 -0.8(5) . . . . ?
Ag1 N2 C6 C7 172.8(3) 3_666 . . . ?
N2 C6 C7 C8 1.0(6) . . . . ?
C6 C7 C8 C9 0.1(5) . . . . ?
C6 C7 C8 Si2 178.4(3) . . . . ?
C16 Si2 C8 C9 -131.3(3) . . . . ?
C17 Si2 C8 C9 -12.2(3) . . . . ?
C15 Si2 C8 C9 111.9(3) . . . . ?
C16 Si2 C8 C7 50.5(3) . . . . ?
C17 Si2 C8 C7 169.6(3) . . . . ?
C15 Si2 C8 C7 -66.3(3) . . . . ?
C7 C8 C9 C10 -1.2(5) . . . . ?
Si2 C8 C9 C10 -179.5(2) . . . . ?
C6 N2 C10 C9 -0.4(5) . . . . ?
Ag1 N2 C10 C9 -173.9(2) 3_666 . . . ?
C8 C9 C10 N2 1.4(5) . . . . ?
C12 Si1 C13 C14 170.0(2) . . . . ?
C11 Si1 C13 C14 46.9(3) . . . . ?
C3 Si1 C13 C14 -70.5(2) . . . . ?
Si1 C13 C14 C15 176.9(2) . . . . ?
C13 C14 C15 Si2 -62.3(3) . . . . ?
C16 Si2 C15 C14 -156.4(2) . . . . ?
C17 Si2 C15 C14 82.2(3) . . . . ?
C8 Si2 C15 C14 -39.9(3) . . . . ?
