Sterically hindered phenanthroimidazole ligands drive the structural flexibility and facile ligand exchange in cyclometalated iridium(III) complexes.
Tatarin, Sergei V.; Kalle, Paulina; Taydakov, Ilya V.; Varaksina, Evgenia A.; Korshunov, Vladislav M.; Bezzubov, Stanislav I.; Dalton transactions (Cambridge, England : 2003) 50 (2021) 6889–6900; doi:10.1039/d1dt00820j

data_7707212
_publ_section_title
;
 Sterically hindered phenanthroimidazole ligands drive the structural
 flexibility and facile ligand exchange in cyclometalated iridium(III)
 complexes.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6889
_journal_page_last               6900
_journal_paper_doi               10.1039/d1dt00820j
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C108 H64 Cl2 F4 Ir2 N8'
_chemical_formula_sum            'C108 H64 Cl2 F4 Ir2 N8'
_chemical_formula_weight         2004.97
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
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Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
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_audit_update_record
;
2020-12-23 deposited with the CCDC.	2021-04-27 downloaded from the CCDC.
;
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_cell_volume                     11712(7)
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_diffrn_ambient_temperature      230.0
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_diffrn_measurement_device       '3-circle diffractometer'
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_diffrn_reflns_limit_k_min       -28
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_diffrn_reflns_number            28161
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_diffrn_source                   'microfocus sealed X-ray tube'
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_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1265 before and 0.0561 after correction.
The Ratio of minimum to maximum transmission is 0.6941.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
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_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: CH2Cl2'
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_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^)+(0.0740P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                6522
_reflns_number_total             10334
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt00820j2.cif
_cod_data_source_block           st2102d
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' 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 7707205--7707218.cif.
;
_cod_database_code               7707212
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_computing.bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C13(H13), C5(H5), C16(H16), C36(H36), C19(H19), C23(H23), C25(H25), C22(H22),
 C4(H4), C24(H24), C9(H9), C2(H2), C12(H12), C32(H32), C40(H40), C52(H52),
 C29(H29), C10(H10), C37(H37), C39(H39), C38(H38), C11(H11), C43(H43), C18(H18),
  C31(H31), C17(H17), C44(H44), C46(H46), C49(H49), C51(H51), C50(H50), C45(H45)
;
_shelx_res_checksum              54687
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_olex2_submission_special_instructions 'No special instructions were received'