Complexes of the (1R)-(+)-camphor azine diphosphines Z,Z-3,3′-Ph2PnC10H15N‒NC10H15PxPh2 and Z,Z-3,3′-Ph2PxC10H15N‒N C10H15PxPh2 (x = exo, n = endo) with Group 6 metal carbonyls: crystal structures of the ligands and fac-[W(CO)3(E,Z-Ph2PxC10H15 N‒NC10H15PxPh2)]
Shaw, Bernard L.; Iranpoor, Nasser; Perera, Sarath D.; Thornton-Pett, Mark; Vessey, Jonathan D.; Journal of the Chemical Society, Dalton Transactions  (1998) 1885–; doi:10.1039/a801585f

data_7028086
_publ_section_title
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 Complexes of the (1R)-(+)-camphor azine diphosphines
 Z,Z-3,3&#x2032;-Ph2PnC10H15&#xE006;N--N&#xE006;C10H15PxPh2 and
 Z,Z-3,3&#x2032;-Ph2PxC10H15&#xE006;N--N&#xE006; C10H15PxPh2
 (x&#x2005;=&#x2005;exo, n&#x2005;=&#x2005;endo) with Group 6 metal
 carbonyls: crystal structures of the ligands and
 fac-[W(CO)3(E,Z-Ph2PxC10H15&#xE006; N--N&#xE006;C10H15PxPh2)]
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_journal_issue                   11
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1885
_journal_paper_doi               10.1039/a801585f
_journal_year                    1998
_chemical_formula_sum            'C49 H56 N2 O4 P2 W'
_chemical_formula_weight         982.75
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.308(2)
_cell_length_b                   11.867(3)
_cell_length_c                   32.999(6)
_cell_measurement_reflns_used    40
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      20.0
_cell_measurement_theta_min      15.0
_cell_volume                     4428.2(16)
_computing_cell_refinement       'Stoe DIF4'
_computing_data_collection       'Stoe DIF4'
_computing_data_reduction        'Stoe REDU4'
_computing_molecular_graphics    'ORTEX (McArdle, 1995)'
_computing_publication_material  'local program'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      160(2)
_diffrn_measurement_device       'Stoe STADI4'
_diffrn_measurement_method       \w-\q-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0199
_diffrn_reflns_av_sigmaI/netI    0.0317
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            8772
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.82
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.727
_exptl_absorpt_correction_T_max  0.8283
_exptl_absorpt_correction_T_min  0.6725
_exptl_absorpt_correction_type   psi-scans
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_description       prism
_exptl_crystal_F_000             2000
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.34
_refine_diff_density_max         0.415
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.072
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.011(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.015
_refine_ls_goodness_of_fit_obs   1.018
_refine_ls_matrix_type           full
_refine_ls_number_parameters     531
_refine_ls_number_reflns         7801
_refine_ls_number_restraints     202
_refine_ls_restrained_S_all      1.067
_refine_ls_restrained_S_obs      1.016
_refine_ls_R_factor_all          0.0293
_refine_ls_R_factor_obs          0.0226
_refine_ls_shift/esd_max         -0.003
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0272P)^2^+3.2199P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0561
_refine_ls_wR_factor_obs         0.0512
_reflns_number_observed          7213
_reflns_number_total             7804
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            f801585sup1.cif
_cod_data_source_block           sp23
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0272P)^2^+3.2199P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0272P)^2^+3.2199P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               7028086