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_7034986
_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 N2 O4 W'
_chemical_formula_sum            'C26 H16 N2 O4 W'
_chemical_formula_weight         604.26
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-03-25 deposited with the CCDC.
2015-05-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.058(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.0777(2)
_cell_length_b                   15.6562(4)
_cell_length_c                   18.1170(4)
_cell_measurement_reflns_used    53057
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      1.77
_cell_volume                     2152.22(9)
_computing_cell_refinement       Peakref
_computing_data_collection       Apex2
_computing_data_reduction        'Eval15, Sadabs'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0190
_diffrn_reflns_av_unetI/netI     0.0082
_diffrn_reflns_laue_measured_fraction_full 1.000
_diffrn_reflns_laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            60945
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         1.767
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    5.404
_exptl_absorpt_correction_T_max  0.4305
_exptl_absorpt_correction_T_min  0.3575
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2008/1
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.865
_exptl_crystal_description       block
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.318
_refine_diff_density_min         -0.316
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4947
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0129
_refine_ls_R_factor_gt           0.0114
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0111P)^2^+1.4021P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0265
_refine_ls_wR_factor_ref         0.0268
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4638
_reflns_number_total             4947
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt01261a2.cif
_cod_data_source_block           l0158a
_cod_depositor_comments
'Adding full bibliography for 7034982--7034986.cif.'
_cod_database_code               7034986
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              98657