#------------------------------------------------------------------------------
#$Date: 2020-11-06 14:08:46 +0200 (Fri, 06 Nov 2020) $
#$Revision: 258818 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/55/7705506.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_7705506
loop_
_publ_author_name
'Guo, Zhifang'
'Blair, Victoria L.'
'Deacon, Glen B.'
'Junk, Peter C.'
_publ_section_title
;
 Widely contrasting outcomes from the use of
 tris(pentafluorophenyl)bismuth or pentafluorophenylsilver as oxidants in
 the reactions of lanthanoid metals with
 N,N'-diarylformamidines.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13588
_journal_page_last               13600
_journal_paper_doi               10.1039/d0dt03044a
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C26 H14 Ag2 F8 N4, 3(C4 H8 O)'
_chemical_formula_sum            'C38 H38 Ag2 F8 N4 O3'
_chemical_formula_weight         966.46
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-I 2y'
_space_group_name_H-M_alt        'I 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2018-10-06
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-08-21 deposited with the CCDC.	2020-09-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.20(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.8160(18)
_cell_length_b                   17.452(4)
_cell_length_c                   12.068(2)
_cell_measurement_reflns_used    1835
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      2
_cell_volume                     1827.4(7)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'X-Seed (Barbour, 2001)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.944
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_Laue_measured_fraction_full 0.944
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11892
_diffrn_reflns_point_group_measured_fraction_full 0.944
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.382
_diffrn_reflns_theta_min         3.975
_diffrn_source                   'MX1 Beamline Australian Synchrotron'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.157
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XDS(Kabsch, 1993)'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.756
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   0.891
_exptl_transmission_factor_min   0.801
_refine_diff_density_max         0.969
_refine_diff_density_min         -0.836
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     140
_refine_ls_number_reflns         1835
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0284
_refine_ls_R_factor_gt           0.0282
_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)+(0.0109P)²+8.9443P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0689
_refine_ls_wR_factor_ref         0.0690
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1810
_reflns_number_total             1835
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt03044a2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7705503--7705523.cif.'
_cod_database_code               7705506
_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_max   0.893
_shelx_estimated_absorpt_t_min   0.802
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Others
 Fixed Sof: O1(0.25) H9AA(0.6) H9AB(0.6) H9BC(0.4) H9BD(0.4) C10B(0.6)
 H10A(0.6) H10B(0.6) C10A(0.4) H10C(0.4) H10D(0.4)
3.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9AA,H9AB), C9(H9BC,H9BD), C10B(H10A,H10B), C10A(H10C,H10D)
3.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C4(H4), C3(H3), C2(H2)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'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
Ag1 Ag 0.52422(3) 0.500000 0.11728(2) 0.01797(12) Uani 1 2 d S T P . .
F2 F 0.76192(19) 0.41493(9) 0.27092(13) 0.0281(3) Uani 1 1 d . . . . .
F1 F 0.35209(18) 0.24669(10) 0.13751(13) 0.0284(4) Uani 1 1 d . . . . .
N1 N 0.5296(2) 0.37808(12) 0.09773(16) 0.0181(4) Uani 1 1 d . . . . .
C7 C 0.500000 0.3425(2) 0.000000 0.0175(6) Uani 1 2 d S T P . .
H7 H 0.499997 0.288073 -0.000001 0.021 Uiso 1 2 calc RS T P . .
C6 C 0.5582(3) 0.33269(14) 0.1960(2) 0.0187(5) Uani 1 1 d . . . . .
O2 O 0.3809(4) 0.500000 0.2991(3) 0.0418(8) Uani 1 2 d S T P C .
C1 C 0.4731(3) 0.26878(15) 0.2176(2) 0.0217(5) Uani 1 1 d . . . . .
C5 C 0.6756(3) 0.35285(15) 0.2850(2) 0.0217(5) Uani 1 1 d . . . . .
C4 C 0.7088(3) 0.31354(16) 0.3852(2) 0.0248(5) Uani 1 1 d . . . . .
H4 H 0.789992 0.329917 0.442844 0.030 Uiso 1 1 calc R . . . .
C3 C 0.6212(3) 0.24938(17) 0.4004(2) 0.0268(6) Uani 1 1 d . . . . .
H3 H 0.642830 0.221292 0.468853 0.032 Uiso 1 1 calc R . . . .
C2 C 0.5025(3) 0.22642(16) 0.3161(2) 0.0253(5) Uani 1 1 d . . . . .
H2 H 0.442374 0.182501 0.325499 0.030 Uiso 1 1 calc R . . . .
C8 C 0.3970(5) 0.0409(2) 0.5135(4) 0.0577(10) Uani 1 1 d . . . . .
H8A H 0.307435 0.055440 0.455576 0.069 Uiso 1 1 calc R . . . .
H8B H 0.369317 0.055441 0.586637 0.069 Uiso 1 1 calc R . . . .
O1 O 0.500000 0.0861(4) 0.500000 0.0435(17) Uani 0.5 2 d S T P . .
C9 C 0.3041(8) 0.4342(3) 0.3281(8) 0.097(2) Uani 1 1 d . . . . .
H9AA H 0.361043 0.411159 0.398229 0.117 Uiso 0.6 1 calc R . . A 1
H9AB H 0.295142 0.395574 0.267181 0.117 Uiso 0.6 1 calc R . . A 1
H9BC H 0.377340 0.395215 0.365418 0.117 Uiso 0.4 1 calc R . . B 2
H9BD H 0.238019 0.411170 0.261514 0.117 Uiso 0.4 1 calc R . . B 2
C10B C 0.1427(9) 0.4609(4) 0.3449(8) 0.0511(15) Uani 0.6 1 d . . . C 1
H10A H 0.062927 0.441353 0.283291 0.061 Uiso 0.6 1 calc R . . C 1
H10B H 0.120228 0.441355 0.417311 0.061 Uiso 0.6 1 calc R . . C 1
C10A C 0.1982(12) 0.4725(6) 0.4181(11) 0.049(2) Uani 0.4 1 d . . . C 2
H10C H 0.090617 0.454116 0.397514 0.059 Uiso 0.4 1 calc R . . C 2
H10D H 0.239178 0.454119 0.495163 0.059 Uiso 0.4 1 calc R . . C 2
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'
Ag Ag -0.8971 1.1015 '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'
N N 0.0061 0.0033 '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'
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
N1 Ag1 Ag1 83.72(5) 6_565 5_665 ?
N1 Ag1 Ag1 83.72(5) . 5_665 ?
N1 Ag1 N1 166.66(11) 6_565 . ?
C7 N1 Ag1 124.19(18) . . ?
C7 N1 C6 117.7(2) . . ?
C6 N1 Ag1 117.97(16) . . ?
N1 C7 N1 123.8(3) . 2_655 ?
C1 C6 N1 125.8(2) . . ?
C1 C6 C5 114.1(2) . . ?
C5 C6 N1 120.1(2) . . ?
C9 O2 C9 109.3(5) . 6_565 ?
F1 C1 C6 118.3(2) . . ?
F1 C1 C2 117.5(2) . . ?
C2 C1 C6 124.2(2) . . ?
F2 C5 C6 117.5(2) . . ?
F2 C5 C4 118.2(2) . . ?
C4 C5 C6 124.2(2) . . ?
C5 C4 C3 118.8(3) . . ?
C2 C3 C4 120.0(2) . . ?
C3 C2 C1 118.6(3) . . ?
O1 C8 C8 129.7(3) . 6 ?
C8 O1 C8 100.6(6) . 2_656 ?
O2 C9 C10B 106.3(4) . . ?
O2 C9 C10A 100.5(5) . . ?
C10B C10B C9 107.6(3) 6_565 . ?
C10A C10A C9 113.3(3) 6_565 . ?
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
Ag1 Ag1 2.7870(8) 5_665 ?
Ag1 N1 2.142(2) 6_565 ?
Ag1 N1 2.142(2) . ?
F2 C5 1.352(3) . ?
F1 C1 1.362(3) . ?
N1 C7 1.317(3) . ?
N1 C6 1.411(3) . ?
C6 C1 1.394(4) . ?
C6 C5 1.398(4) . ?
O2 C9 1.408(5) . ?
O2 C9 1.408(5) 6_565 ?
C1 C2 1.384(4) . ?
C5 C4 1.376(4) . ?
C4 C3 1.391(4) . ?
C3 C2 1.384(4) . ?
C8 C8 1.428(8) 6 ?
C8 O1 1.236(6) . ?
C9 C10B 1.544(8) . ?
C9 C10A 1.690(12) . ?
C10B C10B 1.364(15) 6_565 ?
C10A C10A 0.96(2) 6_565 ?
