A palladium(0) complex of dibenzylideneacetone and a chelating diphosphine
Willis, Anthony C.; Retbøll, Mikael K.; Wenger, Eric; Acta Crystallographica Section E 58 (2002) m275–m277; doi:10.1107/S1600536802008140

data_2201056
_publ_section_title
;
 A palladium(0) complex of dibenzylideneacetone and a chelating
 diphosphine
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m275
_journal_page_last               m277
_journal_paper_doi               10.1107/S1600536802008140
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Pd (C26 H48 P2) (C17 H14 O)]'
_chemical_formula_moiety         'C43 H62 O P2 Pd'
_chemical_formula_sum            'C43 H62 O P2 Pd'
_chemical_formula_weight         763.31
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
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_cell_angle_beta                 112.4591(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.0704(2)
_cell_length_b                   8.60650(10)
_cell_length_c                   23.6443(3)
_cell_measurement_reflns_used    77106
_cell_measurement_temperature    200
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.910
_cell_volume                     3962.50(8)
_computing_cell_refinement       'HKL SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997)'
_computing_data_reduction
'SCALEPACK and DENZO (Otwinowski & Minor, 1997)'
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'TEXSAN (Molecular Structure Corporation, 1992-1997)'
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_diffrn_ambient_temperature      200.0
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.053
_diffrn_reflns_av_sigmaI/netI    0.040
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_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
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_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.91
_diffrn_standards_decay_%        0.00
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.580
_exptl_absorpt_correction_T_max  0.941
_exptl_absorpt_correction_T_min  0.873
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;via Gaussian method (Coppens, 1970) implemented in maXus (Mackay et al.,
 2000)
;
_exptl_crystal_colour            orange
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_exptl_crystal_density_meas      ?
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_refine_ls_R_factor_gt           0.0404
_refine_ls_shift/su_max          0.0020
_refine_ls_shift/su_mean         0.0010
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00022|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0515
_refine_ls_wR_factor_ref         0.0485
_reflns_number_gt                7970
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_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf6163.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2201056
_cod_database_fobs_code          2201056