2-(2'-Pyridyl)-4,6-diphenylphosphinine versus 2-(2'-pyridyl)-4,6-diphenylpyridine: synthesis and characterization of novel Cr(0), Mo(0) and W(0) carbonyl complexes containing chelating P,N and N,N ligands.
de Krom, Iris; Lutz, Martin; Müller, Christian; Dalton transactions (Cambridge, England : 2003) 44 (2015) 10304–10314; doi:10.1039/c5dt01261a

data_7034982
_publ_section_title
;
 2-(2'-Pyridyl)-4,6-diphenylphosphinine versus
 2-(2'-pyridyl)-4,6-diphenylpyridine: synthesis and characterization of
 novel Cr(0), Mo(0) and W(0) carbonyl complexes containing chelating P,N
 and N,N ligands.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10304
_journal_page_last               10314
_journal_paper_doi               10.1039/c5dt01261a
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C26 H16 Mo N O4 P'
_chemical_formula_sum            'C26 H16 Mo N O4 P'
_chemical_formula_weight         533.31
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
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_audit_update_record
;
2015-03-25 deposited with the CCDC.
2015-05-07 downloaded from the CCDC.
;
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_computing_cell_refinement       Peakref
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_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Kappa ApexII'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0208
_diffrn_reflns_av_unetI/netI     0.0168
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_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
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_diffrn_reflns_point_group_measured_fraction_full 1.000
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_exptl_absorpt_coefficient_mu    0.709
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_exptl_absorpt_process_details   SADABS-2012/1
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_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -0.01(2)
_refine_ls_extinction_method     none
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_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0184
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0261P)^2^+0.1819P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0439
_refine_ls_wR_factor_ref         0.0444
_reflns_Friedel_coverage         0.854
_reflns_friedel_fraction_full    1.000
_reflns_friedel_fraction_max     1.000
_reflns_number_gt                4776
_reflns_number_total             5011
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt01261a2.cif
_cod_data_source_block           l0431a
_cod_depositor_comments
'Adding full bibliography for 7034982--7034986.cif.'
_cod_original_cell_volume        2182.45(11)
_cod_database_code               7034982
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              2571