An experimental and theoretical study of the coordination and donor properties of tris-2-pyridyl-phosphine ligands.
Hanf, Schirin; Colebatch, Annie L.; Stehr, Philipp; García-Rodríguez, Raúl; Hey-Hawkins, Evamarie; Wright, Dominic S.; Dalton transactions (Cambridge, England : 2003) 49 (2020) 5312–5322; doi:10.1039/d0dt00609b

data_7703868
_publ_section_title
;
 An experimental and theoretical study of the coordination and donor
 properties of tris-2-pyridyl-phosphine ligands.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5312
_journal_page_last               5322
_journal_paper_doi               10.1039/d0dt00609b
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C23 H18 Mo N3 O5 P'
_chemical_formula_sum            'C23 H18 Mo N3 O5 P'
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_space_group_name_H-M_alt        'P 1 21/n 1'
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
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2020-02-12 deposited with the CCDC.	2020-03-26 downloaded from the CCDC.
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
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_computing_molecular_graphics    'Diamond 4'
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_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.906
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_diffrn_reflns_limit_k_min       -31
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_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20609
_diffrn_reflns_point_group_measured_fraction_full 1.000
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_exptl_absorpt_coefficient_mu    0.667
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear pale yellow'
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_description       prism
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.4000
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_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
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_refine_ls_number_restraints     0
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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^)+(0.0211P)^2^+1.4828P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0649
_refine_ls_wR_factor_ref         0.0698
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6342
_reflns_number_total             7736
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt00609b2.cif
_cod_data_source_block           added_by_encifer
_cod_depositor_comments
'Adding full bibliography for 7703867--7703872.cif.'
_cod_original_cell_volume        2341.41(11)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7703868
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              44017