Acetato[1-(oxazolin-2-ylmethyl-κ<i>N</i>)-1<i>H</i>-indolyl-κ<i>C</i>^2^](triphenylphosphine)palladium(II) dichloromethane solvate
Cowley, Andrew R.; Cooper, Richard I.; Capito, Elena; Brown, John M; Ricci, Alfredo; Acta Crystallographica Section E 61 (2005) m582–m584; doi:10.1107/S1600536804032891

data_2205379
_publ_section_title
;Acetato[1-(oxazolin-2-ylmethyl-\k<i>N</i>)-1<i>H</i>-indolyl-\k<i>C</i>^2^](triphenylphosphine)palladium(II)
 dichloromethane solvate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m582
_journal_page_last               m584
_journal_paper_doi               10.1107/S1600536804032891
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac
'[Pd (C2 H3 O2) (C18 H15 P) (C12 H11 N2 O)], C H2 Cl2'
_chemical_formula_moiety         'C32 H29 N2 O3 P Pd, C H2 Cl2'
_chemical_formula_sum            'C33 H31 Cl2 N2 O3 P Pd'
_chemical_formula_weight         711.90
_chemical_name_systematic
;Acetato[1-(oxazolin-2-ylmethyl-\kN)indol-2-yl](triphenylphosphine)palladium(II)
dichloromethane
 solvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           CRYSTALS
_cell_angle_alpha                71.7446(9)
_cell_angle_beta                 75.0748(9)
_cell_angle_gamma                62.0330(10)
_cell_formula_units_Z            2
_cell_length_a                   10.3125(2)
_cell_length_b                   10.9019(2)
_cell_length_c                   16.4409(5)
_cell_measurement_reflns_used    20892
_cell_measurement_temperature    150
_cell_measurement_theta_max      28
_cell_measurement_theta_min      5
_cell_volume                     1536.81(6)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        DENZO/SCALEPACK
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  CRYSTALS
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.053
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20892
_diffrn_reflns_theta_full        27.548
_diffrn_reflns_theta_max         27.548
_diffrn_reflns_theta_min         5.174
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.867
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_description       plate
_exptl_crystal_F_000             724
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.61
_refine_diff_density_min         -0.49
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1005
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         4899
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0357
_refine_ls_shift/su_max          0.001148
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1: Chebychev polynomial (Watkin, 1994; Prince, 1982)
[weight] = 1/[0.391T~0~(x)+0.126T~1~(x) +0.171T~2~(x)]
where T~i~ are the Chebychev polynomials of degree i and x = F~calc~/F~max~.
Method, part 2: Robust weight modifier (Prince, 1982)
W = [weight][1-{\DF/6\s(F)}^2^]^2^
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0599
_refine_ls_wR_factor_gt          0.0396
_refine_ls_wR_factor_ref         0.0396
_reflns_number_gt                4899
_reflns_number_total             6983
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            wn6316.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               2205379