On-demand hydrogen production from formic acid by light-active dinuclear iridium catalysts.
Sofue, Yuki; Nomura, Kotohiro; Inagaki, Akiko; Chemical communications (Cambridge, England) 56 (2020) 4519–4522; doi:10.1039/d0cc00704h

data_7126292
_publ_section_title
;
 On-demand hydrogen production from formic acid by light-active dinuclear
 iridium catalysts.
;
_journal_issue                   33
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4519
_journal_page_last               4522
_journal_paper_doi               10.1039/d0cc00704h
_journal_volume                  56
_journal_year                    2020
_chemical_formula_sum            'C112 H98 B F4 Ir2 O4 P4'
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_audit_update_record
;
2020-01-27 deposited with the CCDC.	2020-03-18 downloaded from the CCDC.
;
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_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      93(2)
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'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       '\w scans'
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_diffrn_reflns_av_R_equivalents  0.0537
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_diffrn_reflns_limit_k_min       -21
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_diffrn_source                   'fine-focus sealed X-ray tube'
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;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Yellow
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_exptl_crystal_description       Plate
_exptl_crystal_F_000             4228
_exptl_crystal_size_max          0.390
_exptl_crystal_size_mid          0.360
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_refine_diff_density_min         -4.386
_refine_diff_density_rms         0.229
_refine_ls_abs_structure_details
;
 Flack x determined using 7397 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.007(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         19583
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0726
_refine_ls_R_factor_gt           0.0689
_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^)+(0.0815P)^2^+167.4660P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1663
_refine_ls_wR_factor_ref         0.1687
_reflns_Friedel_coverage         0.773
_reflns_Friedel_fraction_full    0.980
_reflns_Friedel_fraction_max     0.883
_reflns_number_gt                18438
_reflns_number_total             19583
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc00704h2.cif
_cod_data_source_block           shelxl
_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 7126292.cif.
;
_cod_database_code               7126292
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.385
_shelx_estimated_absorpt_t_max   0.773
_shelx_res_checksum              16586