Interplay of bite angle and cone angle effects. A comparison between o-C6H4(CH2PR2)(PR'2) and o-C6H4(CH2PR2)(CH2PR'2) as ligands for Pd-catalysed ethene hydromethoxycarbonylation.
Fanjul, Tamara; Eastham, Graham; Floure, Joelle; Forrest, Sebastian J. K.; Haddow, Mairi F.; Hamilton, Alex; Pringle, Paul G.; Orpen, A. Guy; Waugh, Mark; Dalton transactions (Cambridge, England : 2003) 42 (2013) 100–115; doi:10.1039/c2dt31913f

data_7020756
_publ_section_title
;
 Interplay of bite angle and cone angle effects. A comparison between
 o-C6H4(CH2PR2)(PR'2) and o-C6H4(CH2PR2)(CH2PR'2) as ligands for
 Pd-catalysed ethene hydromethoxycarbonylation.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              100
_journal_page_last               115
_journal_paper_doi               10.1039/c2dt31913f
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C24 H45 Cl P2 Pt'
_chemical_formula_sum            'C24 H45 Cl P2 Pt'
_chemical_formula_weight         626.08
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 118.759(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.9715(7)
_cell_length_b                   20.0553(8)
_cell_length_c                   18.7186(8)
_cell_measurement_reflns_used    4496
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.36
_cell_measurement_theta_min      2.46
_cell_volume                     5256.2(4)
_computing_cell_refinement       'Apex II (Bruker-AXS, 2007)'
_computing_data_collection       'Apex II (Bruker-AXS, 2007)'
_computing_data_reduction
;
SAINT v7.34A (Bruker-AXS, 2007) & XPREP v2005/4 (Bruker-AXS, 2005)
;
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  '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  0.0814
_diffrn_reflns_av_sigmaI/netI    0.0683
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            54476
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    5.571
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5930
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2512
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.792
_refine_diff_density_min         -1.340
_refine_diff_density_rms         0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     531
_refine_ls_number_reflns         12047
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0775
_refine_ls_R_factor_gt           0.0405
_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^)+(0.0352P)^2^+0.9343P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0830
_refine_ls_wR_factor_ref         0.0954
_reflns_number_gt                8095
_reflns_number_total             12047
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31913f.txt
_cod_data_source_block           4a
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7020756