[1,2-Bis(diphenylphosphino)ethane-<i>P</i>,<i>P</i>']dichloropalladium(II) tris(deuterochloroform) solvate
Batsanov, Andrei S.; Howard, Judith A. K.; Robertson, Graham S.; Kilner, Melvyn; Acta Crystallographica Section E 57 (2001) m301–m304; doi:10.1107/S1600536801008728

data_2200564
_publ_section_title
;
 [1,2-Bis(diphenylphosphino)ethane-<i>P</i>,<i>P</i>']dichloropalladium(II)
 tris(deuterochloroform) solvate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m301
_journal_page_last               m304
_journal_paper_doi               10.1107/S1600536801008728
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C26 H24 Cl2 P2 Pd,3(C Cl3 D)'
_chemical_formula_sum            'C29 H24 Cl11 D3 P2 Pd'
_chemical_formula_weight         936.81
_chemical_name_systematic
; dichloro{1,2-bis(diphenylphosphino)ethane-P,P'}
 palladium(II) tris(deuterochloroform) solvate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.2920(10)
_cell_length_b                   18.4040(10)
_cell_length_c                   25.317(2)
_cell_measurement_reflns_used    447
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23
_cell_measurement_theta_min      12
_cell_volume                     7591.0(9)
_computing_cell_refinement       'SMART (Siemens, 1995a)'
_computing_data_collection       'SMART (Siemens, 1995a)'
_computing_data_reduction        'SAINT (Siemens, 1995a)'
_computing_molecular_graphics    'SHELXTL (Siemens, 1995b)'
_computing_publication_material  'SHELXTL (Siemens, 1995b)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full .985
_diffrn_measured_fraction_theta_max .985
_diffrn_measurement_device_type  'SMART 1K CCD area detector'
_diffrn_measurement_method       '\w scans'
_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  .083
_diffrn_reflns_av_sigmaI/netI    .0731
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            41687
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         1.4
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.37
_exptl_absorpt_correction_T_max  .920
_exptl_absorpt_correction_T_min  .701
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'XPREP SHELXTL (Siemens, 1995b)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3712
_exptl_crystal_size_max          .34
_exptl_crystal_size_mid          .25
_exptl_crystal_size_min          .08
_refine_diff_density_max         1.36
_refine_diff_density_min         -.98
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -.02(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.78
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     787
_refine_ls_number_reflns         12994
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.80
_refine_ls_R_factor_all          .105
_refine_ls_R_factor_gt           .063
_refine_ls_shift/su_max          .005
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+5.0304P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .099
_reflns_number_gt                9802
_reflns_number_total             12994
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ya6030.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 'Orthorhombic' changed to
'orthorhombic' 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_cell_volume        7591.0(10)
_cod_original_sg_symbol_H-M      'P 21 21 21 '
_cod_database_code               2200564
_cod_database_fobs_code          2200564