Diastereomerization Dynamics of a Bistridentate Ru(II) Complex.
Jarenmark, Martin; Carlström, Göran; Fredin, Lisa A.; Hedberg Wallenstein, Joachim; Doverbratt, Isa; Abrahamsson, Maria; Persson, Petter; Inorganic chemistry 55 (2016) 3015–3022; doi:10.1021/acs.inorgchem.5b02893

data_4347217
_publ_section_title
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 Diastereomerization Dynamics of a Bistridentate Ru(II) Complex.
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_journal_issue                   6
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3015
_journal_page_last               3022
_journal_paper_doi               10.1021/acs.inorgchem.5b02893
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C42 H28 F12 N8 P2 Ru'
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_symmetry_space_group_name_H-M   'P 1 21/c 1'
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
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_computing_structure_solution    'Charge flipping, Superflip'
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_diffrn_detector_area_resol_mean 16.1829
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.88
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_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
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_diffrn_radiation_wavelength     0.7107
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_diffrn_reflns_av_unetI/netI     0.2558
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            33915
_diffrn_reflns_theta_full        27.79
_diffrn_reflns_theta_max         29.46
_diffrn_reflns_theta_min         2.76
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_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.942
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CrysAlisPro, Agilent Technologies,
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(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
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_exptl_crystal_colour            'Dark red'
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_refine_ls_R_factor_all          0.3028
_refine_ls_R_factor_gt           0.1057
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_refine_ls_shift/su_mean         0.0057
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0081000002I^2^)
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_reflns_number_gt                2295
_reflns_number_total             10158
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            ic5b02893_si_002.cif
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/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 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_Hall     '-P 2ycb'
_cod_original_formula_sum        'C42 H28 F12 N8 P2 Ru1'
_cod_database_code               4347217