Widely contrasting outcomes from the use of tris(pentafluorophenyl)bismuth or pentafluorophenylsilver as oxidants in the reactions of lanthanoid metals with <i>N</i>,<i>N</i>'-diarylformamidines.
Guo, Zhifang; Blair, Victoria L.; Deacon, Glen B.; Junk, Peter C.; Dalton transactions (Cambridge, England : 2003) 49 (2020) 13588–13600; doi:10.1039/d0dt03044a

data_7705514
_publ_section_title
;
 Widely contrasting outcomes from the use of
 tris(pentafluorophenyl)bismuth or pentafluorophenylsilver as oxidants in
 the reactions of lanthanoid metals with
 <i>N</i>,<i>N</i>'-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         '4(C43 H29 Er F12 N6 O), C4 H8 O'
_chemical_formula_sum            'C176 H124 Er4 F48 N24 O5'
_chemical_formula_weight         4236.02
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2018-07-20
_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                69.357(2)
_cell_angle_beta                 85.193(3)
_cell_angle_gamma                69.548(2)
_cell_formula_units_Z            1
_cell_length_a                   14.4237(10)
_cell_length_b                   16.3753(12)
_cell_length_c                   19.3779(14)
_cell_measurement_reflns_used    9838
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      29.70
_cell_measurement_theta_min      2.20
_cell_volume                     4009.0(5)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1182
_diffrn_reflns_av_unetI/netI     0.0644
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            65596
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.124
_exptl_absorpt_coefficient_mu    2.195
_exptl_absorpt_correction_T_max  0.759
_exptl_absorpt_correction_T_min  0.532
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2014/3 (Bruker AXS, 2014)'
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.755
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2092
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.908
_refine_diff_density_min         -2.747
_refine_diff_density_rms         0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1190
_refine_ls_number_reflns         14141
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0439
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0538P)^2^+16.1563P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1049
_refine_ls_wR_factor_ref         0.1208
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11360
_reflns_number_total             14141
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt03044a2.cif
_cod_data_source_block           1_a_CCDC3
_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 7705503--7705523.cif.
;
_cod_database_code               7705514
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.810
_shelx_estimated_absorpt_t_min   0.668
_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. Restrained distances
 C87-C90 = C88-C89
 1.5 with sigma of 0.02
3. Rigid body (RIGU) restrains
 C87, C88, C89, C90, O3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(H86C)=Sof(H86D)=Sof(H84C)=Sof(H84D)=Sof(C85A)=Sof(H85C)=Sof(H85D)=1-FVAR(1)
 Sof(H86A)=Sof(H86B)=Sof(H84A)=Sof(H84B)=Sof(C85)=Sof(H85A)=Sof(H85B)=FVAR(1)
 Fixed Sof: C88(0.5) H88A(0.5) H88B(0.5) O3(0.5) C87(0.5) H87A(0.5) H87B(0.5)
 C89(0.5) H89A(0.5) H89B(0.5) C90(0.5) H90A(0.5) H90B(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C43(H43A,H43B), C41(H41A,H41B), C42(H42A,H42B), C40(H40A,H40B), C83(H83A,
 H83B), C86(H86A,H86B), C86(H86C,H86D), C88(H88A,H88B), C84(H84A,H84B),
 C84(H84C,H84D), C87(H87A,H87B), C85(H85A,H85B), C89(H89A,H89B), C90(H90A,H90B),
  C85A(H85C,H85D)
5.b Aromatic/amide H refined with riding coordinates:
 C23(H23), C7(H7), C24(H24), C47(H47), C71(H71), C72(H72), C20(H20), C53(H53),
 C17(H17), C25(H25), C50(H50), C80(H80), C11(H11), C73(H73), C46(H46), C30(H30),
  C2(H2), C68(H68), C36(H36), C15(H15), C10(H10), C4(H4), C63(H63), C54(H54),
 C28(H28), C55(H55), C33(H33), C79(H79), C66(H66), C3(H3), C38(H38), C12(H12),
 C67(H67), C60(H60), C81(H81), C76(H76), C59(H59), C37(H37), C45(H45), C61(H61),
  C29(H29), C16(H16)
;
_olex2_submission_special_instructions 'No special instructions were received'