<i>trans</i>-Dibromobis(triphenylphosphine)palladium(II) Tetrahydrofuran Solvate and <i>trans</i>-Dichlorobis(triphenylphosphine)palladium(II) Bis(chloroform) Solvate
Stark, Joseph L.; Whitmire, Kenton H.; Acta Crystallographica Section C 53 (1997) IUC9700007–; doi:10.1107/S0108270197099502

data_2006247
_publ_section_title
;
 <i>trans</i>-Dibromobis(triphenylphosphine)palladium(II)
 Tetrahydrofuran Solvate and
 <i>trans</i>-Dichlorobis(triphenylphosphine)palladium(II)
 Bis(chloroform) Solvate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              IUC9700007
_journal_paper_doi               10.1107/S0108270197099502
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C36 H30 Br2 P2 Pd,C4 H8 O'
_chemical_formula_structural
;
[(C6H5)3P]2PdBr2 . C4H8O
;
_chemical_formula_sum            'C40 H38 Br2 O P2 Pd'
_chemical_formula_weight         862.86
_chemical_name_common
;
bis(triphenylphosphine)palladium bromide
;
_chemical_name_systematic
;
 trans-dibromobis(triphenylphosphine)palladium(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                92.16(3)
_cell_angle_beta                 92.81(3)
_cell_angle_gamma                98.73(3)
_cell_formula_units_Z            2
_cell_length_a                   9.356(2)
_cell_length_b                   9.609(2)
_cell_length_c                   20.529(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      6.08
_cell_measurement_theta_min      3.74
_cell_volume                     1820.1(7)
_computing_cell_refinement       'TEXSAN 5.0'
_computing_data_collection       'TEXSAN 5.0'
_computing_data_reduction        'TEXSAN 5.0'
_computing_molecular_graphics    SHELXTL-PLUS
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measurement_device       'Rigaku AFC%-5'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0205
_diffrn_reflns_av_sigmaI/netI    0.0397
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            5097
_diffrn_reflns_theta_max         24.85
_diffrn_reflns_theta_min         2.15
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.824
_exptl_absorpt_correction_T_max  0.568
_exptl_absorpt_correction_T_min  0.517
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.908
_refine_diff_density_min         -1.257
_refine_ls_extinction_coef       0.0013(4)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.051
_refine_ls_goodness_of_fit_obs   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         4756
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_restrained_S_obs      1.080
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_obs          .0470
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0589P)^2^+11.8164P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1418
_refine_ls_wR_factor_obs         .1316
_reflns_number_observed          3991
_reflns_number_total             4758
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            qa0004.cif
_cod_data_source_block           1
_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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0589P)^2^+11.8164P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0589P)^2^+11.8164P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1820.1(6)
_cod_database_code               2006247