Flexible Coordination of Diphosphine Ligands Leading to cis and trans Pd(0), Pd(II), and Rh(I) Complexes.
Comanescu, Cezar C.; Iluc, Vlad M.; Inorganic chemistry 53 (2014) 8517–8528; doi:10.1021/ic5010566

data_4340664
_publ_section_title
;
 Flexible Coordination of Diphosphine Ligands Leading to cis and trans
 Pd(0), Pd(II), and Rh(I) Complexes.
;
_journal_issue                   16
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8517
_journal_page_last               8528
_journal_paper_doi               10.1021/ic5010566
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C42 H52 O P2 Pd'
_chemical_formula_weight         741.18
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
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_symmetry_space_group_name_Hall  '-P 2yn'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 93.755(6)
_cell_angle_gamma                90.00
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_cell_length_a                   13.054(3)
_cell_length_b                   15.323(3)
_cell_length_c                   18.240(4)
_cell_measurement_reflns_used    6622
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.217
_cell_measurement_theta_min      2.238
_cell_volume                     3640.6(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX II'
_diffrn_measurement_method       'combination of \w- and \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  0.0669
_diffrn_reflns_av_sigmaI/netI    0.0889
_diffrn_reflns_limit_h_max       8
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_diffrn_reflns_limit_k_min       -18
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_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16694
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_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.74
_diffrn_standards_decay_%        0
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_exptl_absorpt_coefficient_mu    0.629
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6059
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Bruker AXS area detector scaling and absorption correction'
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.12
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         6407
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0801
_refine_ls_R_factor_gt           0.0493
_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^)+(0.0411P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1007
_refine_ls_wR_factor_ref         0.1135
_reflns_number_gt                4631
_reflns_number_total             6407
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5010566_si_002.cif
_cod_data_source_block           cc12
_cod_depositor_comments
'Adding full bibliography for 4340659--4340669.cif.'
_cod_original_cell_volume        3640.5(14)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4340664