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_7705523
_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         'C47 H37 F12 Gd N6 O2, C4 H8 O'
_chemical_formula_sum            'C51 H45 F12 Gd N6 O3'
_chemical_formula_weight         1175.18
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2018-08-08
_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                85.81(3)
_cell_angle_beta                 75.52(3)
_cell_angle_gamma                69.65(3)
_cell_formula_units_Z            4
_cell_length_a                   13.550(3)
_cell_length_b                   18.070(4)
_cell_length_c                   22.500(5)
_cell_measurement_reflns_used    20032
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      2
_cell_volume                     5001(2)
_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 0.983
_diffrn_measured_fraction_theta_max 0.980
_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  0.0641
_diffrn_reflns_av_unetI/netI     0.0431
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            105125
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.202
_diffrn_source                   'MX1 Beamline Australian Synchrotron'
_exptl_absorpt_coefficient_mu    1.420
_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    1.561
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2356
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   0.868
_exptl_transmission_factor_min   0.797
_refine_diff_density_max         1.330
_refine_diff_density_min         -2.600
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1360
_refine_ls_number_reflns         20032
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0462
_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/[\s^2^(Fo^2^)+(0.0789P)^2^+6.1236P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1180
_refine_ls_wR_factor_ref         0.1301
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15247
_reflns_number_total             20032
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt03044a2.cif
_cod_data_source_block           m_a_CCDC2
_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               7705523
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.871
_shelx_estimated_absorpt_t_min   0.805
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 O6-C91 = C91-C92 = C92-C93 = C93-C94 = C94-O6
 1.55 with sigma of 0.02
 O5-C88 = C88-C87 = C87-C89 = C89-C90 = C90-O5
 1.55 with sigma of 0.02
3. Others
 Fixed Sof: O5(0.5) C87(0.5) H87A(0.5) H87B(0.5) C88(0.5) H88B(0.5) H88A(0.5)
 C90(0.5) H90A(0.5) H90B(0.5) C89(0.5) H89A(0.5) H89B(0.5) C94(0.5) H94A(0.5)
 H94B(0.5) O6(0.5) C93(0.5) H93A(0.5) H93B(0.5) C92(0.5) H92A(0.5) H92B(0.5)
 C91(0.5) H91A(0.5) H91B(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C01T(H01A,H01B), C40(H40A,H40B), C021(H02C,H02D), C022(H02E,H02F), C023(H02A,
 H02B), C43(H43A,H43B), C42(H42A,H42B), C84(H84A,H84B), C86(H86A,H86B),
 C41(H41A,H41B), C83(H83A,H83B), C85(H85A,H85B), C035(H03G,H03H), C038(H03A,
 H03B), C03E(H03C,H03D), C97(H97A,H97B), C03R(H03E,H03F), C96(H96A,H96B),
 C98(H98A,H98B), C95(H95A,H95B), C87(H87A,H87B), C88(H88B,H88A), C90(H90A,H90B),
  C89(H89A,H89B), C94(H94A,H94B), C93(H93A,H93B), C92(H92A,H92B), C91(H91A,H91B)
4.b Aromatic/amide H refined with riding coordinates:
 C50(H50), C63(H63), C33(H33), C76(H76), C20(H20), C60(H60), C22(H22),
 C68(H68), C23(H23), C66(H66), C67(H67), C30(H30), C38(H38), C24(H24), C37(H37),
  C29(H29), C36(H36), C7(H7), C3(H3), C71(H71), C28(H28), C53(H53), C58(H58),
 C59(H59), C73(H73), C2(H2), C15(H15), C72(H72), C55(H55), C4(H4), C54(H54),
 C45(H45), C46(H46), C17(H17), C47(H47), C16(H16), C79(H79), C81(H81), C80(H80),
  C12(H12), C10(H10), C11(H11)
;
_olex2_submission_special_instructions 'No special instructions were received'