<i>cis</i>-Dichlorobis(triphenyphosphite-<i>P</i>)palladium(II)
Sabounchei, S. J.; Naghipour, A.; Bickley, Jamie F.; Acta Crystallographica Section C 56 (2000) e280–e280; doi:10.1107/S0108270100007642

data_2011158
_publ_section_title
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 <i>cis</i>-Dichlorobis(triphenyphosphite-<i>P</i>)palladium(II)
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e280
_journal_page_last               e280
_journal_paper_doi               10.1107/S0108270100007642
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Pd Cl2 (C18 H15 O3 P1)2]'
_chemical_formula_moiety         'C36 H30 Cl2 O6 P2 Pd'
_chemical_formula_sum            'C36 H30 Cl2 O6 P2 Pd'
_chemical_formula_weight         797.90
_chemical_name_systematic        ' ?'
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 93.260(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.2007(9)
_cell_length_b                   12.2973(17)
_cell_length_c                   30.421(3)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      26.14
_cell_measurement_theta_min      2.13
_cell_volume                     3436.4(7)
_computing_cell_refinement       'CELL (Stoe, 1997)'
_computing_data_collection       'EXPOSE (Stoe, 1997)'
_computing_data_reduction        'INTEGRATE (Stoe, 1997)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997) '
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full .938
_diffrn_measured_fraction_theta_max .938
_diffrn_measurement_device_type  ' Stoe IPDS'
_diffrn_measurement_method       'Image plate'
_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  .091
_diffrn_reflns_av_sigmaI/netI    .0879
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            26396
_diffrn_reflns_theta_full        26.14
_diffrn_reflns_theta_max         26.14
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    .837
_exptl_absorpt_correction_T_max  .916
_exptl_absorpt_correction_T_min  .818
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-SHAPE; Stoe, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          .28
_exptl_crystal_size_mid          .16
_exptl_crystal_size_min          .12
_refine_diff_density_max         .968
_refine_diff_density_min         -1.300
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .861
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         6755
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .861
_refine_ls_R_factor_all          .082
_refine_ls_R_factor_gt           .044
_refine_ls_shift/su_max          .002
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0337P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .107
_reflns_number_gt                4139
_reflns_number_total             6755
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qa0303.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0337P)^2^] 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^)+(0.0337P)^2^]
where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2011158
_cod_database_fobs_code          2011158