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_7020755
_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         'C30 H41 Cl P2 Pt'
_chemical_formula_sum            'C30 H41 Cl P2 Pt'
_chemical_formula_weight         694.10
_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                 120.965(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.9460(5)
_cell_length_b                   15.7116(6)
_cell_length_c                   18.9402(7)
_cell_measurement_reflns_used    9967
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.894
_cell_measurement_theta_min      2.173
_cell_volume                     2793.1(2)
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker-AXS Kappa with CCD area detector'
_diffrn_measurement_method       '\w & \f 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  0.0610
_diffrn_reflns_av_sigmaI/netI    0.0277
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            81357
_diffrn_reflns_theta_full        27.58
_diffrn_reflns_theta_max         27.58
_diffrn_reflns_theta_min         2.51
_exptl_absorpt_coefficient_mu    5.251
_exptl_absorpt_correction_T_max  0.6487
_exptl_absorpt_correction_T_min  0.5420
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.651
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.600
_refine_diff_density_min         -2.065
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.199
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     348
_refine_ls_number_reflns         6438
_refine_ls_number_restraints     216
_refine_ls_restrained_S_all      1.179
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0393
_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^)+(0.0232P)^2^+14.4297P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0844
_refine_ls_wR_factor_ref         0.0871
_reflns_number_gt                5569
_reflns_number_total             6438
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31913f.txt
_cod_data_source_block           3d4d
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7020755