New Tetraphosphane Ligands {(X2P)2NC6H4N(PX2)2} (X = Cl, F, OMe, OC6H4OMe-o): Synthesis, Derivatization, Group 10 and 11 Metal Complexes and Catalytic Investigations. DFT Calculations on Intermolecular P...P Interactions in Halo-Phosphines
Chelladurai Ganesamoorthy; Maravanji S. Balakrishna; Joel T. Mague; Heikki M. Tuononen; Inorganic Chemistry 47 (2008) 7035–7047; doi:10.1021/ic800724u

data_4305765
_publ_section_title
;
New Tetraphosphane Ligands {(X2P)2NC6H4N(PX2)2} (X = Cl, F, OMe,
OC6H4OMe-o): Synthesis, Derivatization, Group 10 and 11 Metal Complexes and
Catalytic Investigations. DFT Calculations on Intermolecular P...P
Interactions in Halo-Phosphines
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7035
_journal_page_last               7047
_journal_paper_doi               10.1021/ic800724u
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C62 H60 N2 O16 P4'
_chemical_formula_sum            'C62 H60 N2 O16 P4'
_chemical_formula_weight         1213.00
_chemical_name_systematic
; 
 1,4-Bis[bis(bis(o-methoxyphenoxy)phosphino)amino]
benzene-1
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.611(2)
_cell_length_b                   17.516(2)
_cell_length_c                   21.384(2)
_cell_measurement_reflns_used    8920
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.04
_cell_measurement_theta_min      2.51
_cell_volume                     5847.3(11)
_computing_cell_refinement       'Bruker SMART (Bruker-AXS, 2000)'
_computing_data_collection       'Bruker SMART (Bruker-AXS, 2000)'
_computing_data_reduction        'Bruker SAINT+ (Bruker-AXS, 2004)'
_computing_molecular_graphics    'Bruker SHELXTL (Bruker-AXS, 2000a)'
_computing_publication_material  'Bruker SHELXTL (Bruker-AXS, 2000a)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker-AXS Smart APEX CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0727
_diffrn_reflns_av_sigmaI/netI    0.0303
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            91509
_diffrn_reflns_theta_full        27.13
_diffrn_reflns_theta_max         27.13
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    0.202
_exptl_absorpt_correction_T_max  0.9762
_exptl_absorpt_correction_T_min  0.9568
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2002)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2536
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.514
_refine_diff_density_min         -0.366
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         6471
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0484
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0507P)^2^+4.2482P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1068
_refine_ls_wR_factor_ref         0.1118
_reflns_number_gt                5542
_reflns_number_total             6471
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic800724u-file001_3.cif
_cod_data_source_block           msb311
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
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_cod_original_cell_volume        5848(1)
_cod_database_code               4305765