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_7020757
_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         'C26 H43 Cl O3 P2 Pt'
_chemical_formula_sum            'C26 H43 Cl O3 P2 Pt'
_chemical_formula_weight         696.07
_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                 102.379(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.0658(1)
_cell_length_b                   14.8858(1)
_cell_length_c                   17.0888(2)
_cell_measurement_reflns_used    61490
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.000
_cell_measurement_theta_min      2.0104
_cell_volume                     2749.48(5)
_computing_cell_refinement       'CrysAlis CCD, Ox Diff Ltd. V 1.171.32.5'
_computing_data_collection       'CrysAlis RED, Ox Diff Ltd. V 1.171.32.5'
_computing_data_reduction        'CrysAlis CCD, Ox Diff Ltd. V 1.171.32.5'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 10.4752
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Oxford Diff - Gemini'
_diffrn_measurement_method       w/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  0.0468
_diffrn_reflns_av_sigmaI/netI    0.0286
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_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            140525
_diffrn_reflns_theta_full        30.11
_diffrn_reflns_theta_max         30.11
_diffrn_reflns_theta_min         2.43
_exptl_absorpt_coefficient_mu    5.342
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.67357
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May 8 2007,13:10:02)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.682
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_refine_diff_density_max         3.137
_refine_diff_density_min         -0.947
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         8071
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0243
_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^)+(0.0370P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0590
_refine_ls_wR_factor_ref         0.0637
_reflns_number_gt                6276
_reflns_number_total             8071
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31913f.txt
_cod_data_source_block           4b
_cod_original_cell_volume        2749.48(4)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7020757