#------------------------------------------------------------------------------
#$Date: 2025-08-19 13:52:15 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301804 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/47/2214790.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2214790
loop_
_publ_author_name
'Klausmeyer, Kevin K.'
'Hung-Low, Fernando'
'Renz, Amanda'
_publ_section_title
;
 Bis(6,6'-dimethyl-2,2'-dipyridyl-κ²N,N')silver(I)
 tetrafluoridoborate
;
_journal_coeditor_code           LH2455
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2149
_journal_page_last               m2149
_journal_paper_doi               10.1107/S1600536807033806
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ag (C12 H12 N2)2] B F4'
_chemical_formula_moiety         'C24 H24 Ag N4 +, B F4 -'
_chemical_formula_sum            'C24 H24 Ag B F4 N4'
_chemical_formula_weight         563.15
_chemical_name_systematic
;
Bis(6,6'-dimethyl-2,2'-dipyridyl-κ²N,N')silver(I) tetrafluoridoborate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 98.2600(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.3994(3)
_cell_length_b                   21.8446(7)
_cell_length_c                   8.8062(3)
_cell_measurement_reflns_used    9987
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      26.39
_cell_measurement_theta_min      2.52
_cell_volume                     2360.50(12)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2003)'
_computing_data_collection       'APEX2 (Bruker, 2003)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2000)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker X8 APEX'
_diffrn_measurement_method       'φ and ω'
_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  0.0364
_diffrn_reflns_av_sigmaI/netI    0.0262
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            26276
_diffrn_reflns_theta_full        26.39
_diffrn_reflns_theta_max         26.39
_diffrn_reflns_theta_min         2.52
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.905
_exptl_absorpt_correction_T_max  0.84
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.295
_exptl_crystal_size_mid          0.187
_exptl_crystal_size_min          0.182
_refine_diff_density_max         0.385
_refine_diff_density_min         -0.269
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         4792
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0309
_refine_ls_R_factor_gt           0.0247
_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)+(0.0265P)²+1.4749P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0583
_refine_ls_wR_factor_ref         0.0623
_reflns_number_gt                4152
_reflns_number_total             4792
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            lh2455.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2214790
_cod_database_fobs_code          2214790
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Ag Ag1 0.295854(12) 0.125477(7) 0.418493(18) 0.02106(6) Uani d . 1
F F1 0.09472(11) 0.90487(6) 0.06840(17) 0.0342(3) Uani d . 1
F F2 0.17714(13) 0.84781(7) -0.09586(17) 0.0428(4) Uani d . 1
F F3 0.27821(12) 0.90684(8) 0.0810(2) 0.0592(5) Uani d . 1
F F4 0.19308(13) 0.82196(7) 0.15473(18) 0.0452(4) Uani d . 1
N N1 0.15613(13) 0.17466(7) 0.50906(19) 0.0175(4) Uani d . 1
N N2 0.19705(13) 0.05261(7) 0.53331(19) 0.0171(3) Uani d . 1
N N3 0.34190(13) 0.10206(7) 0.1792(2) 0.0177(4) Uani d . 1
N N4 0.47489(13) 0.15253(7) 0.4213(2) 0.0186(4) Uani d . 1
C C1 0.22313(16) -0.00719(9) 0.5434(2) 0.0194(4) Uani d . 1
C C2 0.16593(17) -0.04763(9) 0.6240(2) 0.0214(4) Uani d . 1
H H2 0.1849 -0.0898 0.6300 0.026 Uiso calc R 1
C C3 0.08159(16) -0.02604(9) 0.6950(2) 0.0214(4) Uani d . 1
H H3 0.0428 -0.0531 0.7520 0.026 Uiso calc R 1
C C4 0.05368(16) 0.03523(9) 0.6828(2) 0.0185(4) Uani d . 1
H H4 -0.0046 0.0509 0.7305 0.022 Uiso calc R 1
C C5 0.11300(15) 0.07351(9) 0.5988(2) 0.0165(4) Uani d . 1
C C6 0.08694(16) 0.14045(9) 0.5790(2) 0.0168(4) Uani d . 1
C C7 -0.00391(17) 0.16596(9) 0.6300(3) 0.0228(4) Uani d . 1
H H7 -0.0517 0.1412 0.6789 0.027 Uiso calc R 1
C C8 -0.02380(18) 0.22776(10) 0.6085(3) 0.0280(5) Uani d . 1
H H8 -0.0856 0.2460 0.6425 0.034 Uiso calc R 1
C C9 0.04698(18) 0.26278(9) 0.5372(3) 0.0255(5) Uani d . 1
H H9 0.0342 0.3053 0.5214 0.031 Uiso calc R 1
C C10 0.13704(17) 0.23510(9) 0.4890(2) 0.0204(4) Uani d . 1
C C11 0.31664(19) -0.02794(10) 0.4649(3) 0.0293(5) Uani d . 1
H H11A 0.2926 -0.0309 0.3542 0.044 Uiso calc R 1
H H11B 0.3419 -0.0681 0.5049 0.044 Uiso calc R 1
H H11C 0.3764 0.0017 0.4846 0.044 Uiso calc R 1
C C12 0.21919(18) 0.27082(10) 0.4151(3) 0.0266(5) Uani d . 1
H H12A 0.2877 0.2732 0.4858 0.040 Uiso calc R 1
H H12B 0.1914 0.3122 0.3911 0.040 Uiso calc R 1
H H12C 0.2320 0.2503 0.3204 0.040 Uiso calc R 1
C C13 0.27657(17) 0.07079(9) 0.0721(2) 0.0205(4) Uani d . 1
C C14 0.31471(19) 0.04876(10) -0.0584(3) 0.0273(5) Uani d . 1
H H14 0.2676 0.0265 -0.1333 0.033 Uiso calc R 1
C C15 0.4210(2) 0.05943(11) -0.0781(3) 0.0310(5) Uani d . 1
H H15 0.4477 0.0452 -0.1676 0.037 Uiso calc R 1
C C16 0.48874(18) 0.09098(10) 0.0333(3) 0.0279(5) Uani d . 1
H H16 0.5628 0.0982 0.0222 0.034 Uiso calc R 1
C C17 0.44696(16) 0.11204(9) 0.1617(2) 0.0186(4) Uani d . 1
C C18 0.51610(16) 0.14505(9) 0.2887(3) 0.0197(4) Uani d . 1
C C19 0.61894(17) 0.16631(9) 0.2710(3) 0.0249(5) Uani d . 1
H H19 0.6464 0.1609 0.1766 0.030 Uiso calc R 1
C C20 0.68081(17) 0.19542(9) 0.3929(3) 0.0284(5) Uani d . 1
H H20 0.7513 0.2105 0.3831 0.034 Uiso calc R 1
C C21 0.63940(18) 0.20234(9) 0.5283(3) 0.0266(5) Uani d . 1
H H21 0.6815 0.2217 0.6135 0.032 Uiso calc R 1
C C22 0.53476(17) 0.18063(9) 0.5400(3) 0.0225(4) Uani d . 1
C C23 0.16164(18) 0.06009(11) 0.0986(3) 0.0279(5) Uani d . 1
H H23A 0.1482 0.0819 0.1913 0.042 Uiso calc R 1
H H23B 0.1498 0.0162 0.1116 0.042 Uiso calc R 1
H H23C 0.1116 0.0752 0.0102 0.042 Uiso calc R 1
C C24 0.4858(2) 0.18751(11) 0.6843(3) 0.0341(6) Uani d . 1
H H24A 0.4538 0.2284 0.6876 0.051 Uiso calc R 1
H H24B 0.5425 0.1821 0.7730 0.051 Uiso calc R 1
H H24C 0.4289 0.1565 0.6870 0.051 Uiso calc R 1
B B1 0.1867(2) 0.87055(11) 0.0528(3) 0.0250(5) Uani d . 1
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'
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_publ_flag
N1 Ag1 N4 131.17(6) y
N1 Ag1 N3 136.17(6) y
N4 Ag1 N3 72.67(6) y
N1 Ag1 N2 72.30(6) y
N4 Ag1 N2 137.80(6) y
N3 Ag1 N2 117.26(6) y
C10 N1 C6 119.36(17) ?
C10 N1 Ag1 122.94(13) ?
C6 N1 Ag1 117.61(12) ?
C5 N2 C1 119.75(17) ?
C5 N2 Ag1 116.36(12) ?
C1 N2 Ag1 123.80(13) ?
C13 N3 C17 119.85(18) ?
C13 N3 Ag1 123.34(13) ?
C17 N3 Ag1 115.81(13) ?
C22 N4 C18 119.60(17) ?
C22 N4 Ag1 123.55(14) ?
C18 N4 Ag1 116.46(13) ?
N2 C1 C2 121.02(19) ?
N2 C1 C11 117.16(18) ?
C2 C1 C11 121.82(18) ?
C3 C2 C1 119.40(19) ?
C3 C2 H2 120.3 ?
C1 C2 H2 120.3 ?
C2 C3 C4 119.62(19) ?
C2 C3 H3 120.2 ?
C4 C3 H3 120.2 ?
C3 C4 C5 118.46(18) ?
C3 C4 H4 120.8 ?
C5 C4 H4 120.8 ?
N2 C5 C4 121.71(18) ?
N2 C5 C6 116.67(17) ?
C4 C5 C6 121.62(17) ?
N1 C6 C7 121.57(18) ?
N1 C6 C5 116.81(17) ?
C7 C6 C5 121.62(18) ?
C8 C7 C6 119.1(2) ?
C8 C7 H7 120.5 ?
C6 C7 H7 120.5 ?
C7 C8 C9 119.4(2) ?
C7 C8 H8 120.3 ?
C9 C8 H8 120.3 ?
C8 C9 C10 119.29(19) ?
C8 C9 H9 120.4 ?
C10 C9 H9 120.4 ?
N1 C10 C9 121.30(19) ?
N1 C10 C12 116.61(18) ?
C9 C10 C12 122.07(18) ?
C1 C11 H11A 109.5 ?
C1 C11 H11B 109.5 ?
H11A C11 H11B 109.5 ?
C1 C11 H11C 109.5 ?
H11A C11 H11C 109.5 ?
H11B C11 H11C 109.5 ?
C10 C12 H12A 109.5 ?
C10 C12 H12B 109.5 ?
H12A C12 H12B 109.5 ?
C10 C12 H12C 109.5 ?
H12A C12 H12C 109.5 ?
H12B C12 H12C 109.5 ?
N3 C13 C14 121.04(19) ?
N3 C13 C23 117.64(19) ?
C14 C13 C23 121.3(2) ?
C15 C14 C13 119.5(2) ?
C15 C14 H14 120.3 ?
C13 C14 H14 120.3 ?
C14 C15 C16 119.5(2) ?
C14 C15 H15 120.3 ?
C16 C15 H15 120.3 ?
C15 C16 C17 118.9(2) ?
C15 C16 H16 120.5 ?
C17 C16 H16 120.5 ?
N3 C17 C16 121.2(2) ?
N3 C17 C18 116.86(18) ?
C16 C17 C18 121.92(19) ?
N4 C18 C19 121.7(2) ?
N4 C18 C17 117.26(17) ?
C19 C18 C17 121.1(2) ?
C20 C19 C18 119.0(2) ?
C20 C19 H19 120.5 ?
C18 C19 H19 120.5 ?
C21 C20 C19 119.4(2) ?
C21 C20 H20 120.3 ?
C19 C20 H20 120.3 ?
C20 C21 C22 119.6(2) ?
C20 C21 H21 120.2 ?
C22 C21 H21 120.2 ?
N4 C22 C21 120.9(2) ?
N4 C22 C24 117.56(19) ?
C21 C22 C24 121.6(2) ?
C13 C23 H23A 109.5 ?
C13 C23 H23B 109.5 ?
H23A C23 H23B 109.5 ?
C13 C23 H23C 109.5 ?
H23A C23 H23C 109.5 ?
H23B C23 H23C 109.5 ?
C22 C24 H24A 109.5 ?
C22 C24 H24B 109.5 ?
H24A C24 H24B 109.5 ?
C22 C24 H24C 109.5 ?
H24A C24 H24C 109.5 ?
H24B C24 H24C 109.5 ?
F3 B1 F4 110.8(2) ?
F3 B1 F1 109.79(19) ?
F4 B1 F1 108.70(18) ?
F3 B1 F2 109.43(19) ?
F4 B1 F2 109.03(19) ?
F1 B1 F2 109.0(2) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Ag1 N1 2.2779(16) y
Ag1 N4 2.2939(16) y
Ag1 N3 2.3182(17) y
Ag1 N2 2.3265(16) y
F1 B1 1.388(3) ?
F2 B1 1.389(3) ?
F3 B1 1.377(3) ?
F4 B1 1.385(3) ?
N1 C10 1.349(3) ?
N1 C6 1.351(3) ?
N2 C5 1.341(2) ?
N2 C1 1.346(3) ?
N3 C13 1.339(3) ?
N3 C17 1.351(3) ?
N4 C22 1.341(3) ?
N4 C18 1.350(3) ?
C1 C2 1.390(3) ?
C1 C11 1.502(3) ?
C2 C3 1.376(3) ?
C2 H2 0.9500 ?
C3 C4 1.383(3) ?
C3 H3 0.9500 ?
C4 C5 1.394(3) ?
C4 H4 0.9500 ?
C5 C6 1.502(3) ?
C6 C7 1.388(3) ?
C7 C8 1.380(3) ?
C7 H7 0.9500 ?
C8 C9 1.381(3) ?
C8 H8 0.9500 ?
C9 C10 1.389(3) ?
C9 H9 0.9500 ?
C10 C12 1.503(3) ?
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 1.390(3) ?
C13 C23 1.495(3) ?
C14 C15 1.374(3) ?
C14 H14 0.9500 ?
C15 C16 1.380(3) ?
C15 H15 0.9500 ?
C16 C17 1.388(3) ?
C16 H16 0.9500 ?
C17 C18 1.493(3) ?
C18 C19 1.387(3) ?
C19 C20 1.381(3) ?
C19 H19 0.9500 ?
C20 C21 1.372(3) ?
C20 H20 0.9500 ?
C21 C22 1.399(3) ?
C21 H21 0.9500 ?
C22 C24 1.493(3) ?
C23 H23A 0.9800 ?
C23 H23B 0.9800 ?
C23 H23C 0.9800 ?
C24 H24A 0.9800 ?
C24 H24B 0.9800 ?
C24 H24C 0.9800 ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139072752
