Solvent-free [1,2-bis(diphenylphosphino)ethane-<i>P</i>,<i>P</i>']diiodopalladium(II)
Batsanov, Andrei S.; Howard, Judith A. K.; Robertson, Graham S.; Kilner, Melvin; Acta Crystallographica Section E 57 (2001) m235–m236; doi:10.1107/S1600536801007589

data_2200277
_publ_section_title
;
 Solvent-free
 [1,2-bis(diphenylphosphino)ethane-<i>P</i>,<i>P</i>']diiodopalladium(II)
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m235
_journal_page_last               m236
_journal_paper_doi               10.1107/S1600536801007589
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Pd I2 (C26 H24 P2)]'
_chemical_formula_moiety         'C26 H24 I2 P2 Pd'
_chemical_formula_sum            'C26 H24 I2 P2 Pd'
_chemical_formula_weight         758.59
_chemical_name_systematic
;
[1,2-bis(diphenylphosphino)ethane-P,P]diiodopalladium(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 105.510(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.4650(10)
_cell_length_b                   19.8210(10)
_cell_length_c                   14.2080(10)
_cell_measurement_reflns_used    432
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      12
_cell_volume                     2568.4(4)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  .0563
_diffrn_reflns_av_sigmaI/netI    .0500
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18477
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.81
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.263
_exptl_absorpt_correction_T_max  .8320
_exptl_absorpt_correction_T_min  .3552
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
'(XPREP SHELXTL; Siemens, 1995),  R~int~ = 0.107 before correction'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.962
_exptl_crystal_description       plate
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          .30
_exptl_crystal_size_mid          .12
_exptl_crystal_size_min          .06
_refine_diff_density_max         .657
_refine_diff_density_min         -1.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.157
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         5903
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.157
_refine_ls_R_factor_all          .0617
_refine_ls_R_factor_gt           .0405
_refine_ls_shift/su_max          .000
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0102P)^2^+11.8040P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0803
_reflns_number_gt                4690
_reflns_number_total             5903
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6044.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/n'
_cod_database_code               2200277
_cod_database_fobs_code          2200277