<i>trans</i>-Diiodobis(triphenylphosphine)palladium(II) bis(tetrahydrofuran) solvate
Batsanov, Andrei S.; Howard, Judith A. K.; Robertson, Graham S.; Kilner, Melvin; Acta Crystallographica Section E 57 (2001) m233–m234; doi:10.1107/S1600536801007541

data_2200276
_publ_section_title
;
 <i>trans</i>-Diiodobis(triphenylphosphine)palladium(II)
 bis(tetrahydrofuran) solvate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m233
_journal_page_last               m234
_journal_paper_doi               10.1107/S1600536801007541
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Pd I2 (C18 H15 P1)2], 2C4 H8 O'
_chemical_formula_moiety         'C36 H30 I2 P2 Pd, 2C4 H8 O'
_chemical_formula_sum            'C44 H46 I2 O2 P2 Pd'
_chemical_formula_weight         1028.95
_chemical_name_systematic
;
trans-Diiodobis(triphenylphosphine)palladium(II)
bis(tetrahydrofuran) solvate
;
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.350(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.011(3)
_cell_length_b                   20.234(4)
_cell_length_c                   8.625(2)
_cell_measurement_reflns_used    512
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      12
_cell_volume                     2096.1(8)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics    'SHELXTL (Siemens, 1995)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full .998
_diffrn_measured_fraction_theta_max .998
_diffrn_measurement_device       'SMART 1K CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0557
_diffrn_reflns_av_sigmaI/netI    .0472
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            15358
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.01
_diffrn_standards_decay_%        .2
_exptl_absorpt_coefficient_mu    2.027
_exptl_absorpt_correction_T_max  .7945
_exptl_absorpt_correction_T_min  .7085
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
'(XPREP SHELXTL; Siemens, 1995), R~int~ = 0.061 before correction'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_description       block
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          .20
_exptl_crystal_size_mid          .15
_exptl_crystal_size_min          .12
_refine_diff_density_max         .638
_refine_diff_density_min         -.517
_refine_ls_extinction_coef       .00070(10)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     233
_refine_ls_number_reflns         4806
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.140
_refine_ls_R_factor_all          .0518
_refine_ls_R_factor_gt           .0361
_refine_ls_shift/su_max          .002
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+5.8022P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0730
_reflns_number_gt                4029
_reflns_number_total             4806
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6043.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 'Monoclinic' changed to 'monoclinic'
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 21/c'
_cod_database_code               2200276
_cod_database_fobs_code          2200276