<i>trans</i>-Dichloro(1,12-diphenyl-5,8-dioxa-2,11-dithiadodecane-<i>S</i>,<i>S</i>')palladium(II)
Park, Ki-Min; Yoon, Il; Yoo, Byeong Soon; Choi, Jin Beom; Lee, Shim Sung; Kim, Bong Gon; Acta Crystallographica Section C 56 (2000) 1191–1192; doi:10.1107/S010827010000946X

data_2011431
_publ_section_title
<i>trans</i>-Dichloro(1,12-diphenyl-5,8-dioxa-2,11-dithiadodecane-<i>S</i>,<i>S</i>')palladium(II)
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1191
_journal_page_last               1192
_journal_paper_doi               10.1107/S010827010000946X
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[PdCl2 (C20 H26 O2 S2 )]'
_chemical_formula_moiety         'C20 H26 Cl2 O2 Pd S2'
_chemical_formula_sum            'C20 H26 Cl2 O2 Pd S2'
_chemical_formula_weight         539.83
_chemical_name_systematic
;
trans-Dichloro(1,10-bis(mercaptobenzylyl)-4,7-dioxadecane)palladium(II)
;
_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           SHELXLTL
_cell_angle_alpha                90.00
_cell_angle_beta                 102.906(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.155(2)
_cell_length_b                   7.7440(8)
_cell_length_c                   13.6293(15)
_cell_measurement_reflns_used    13914
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      .94
_cell_volume                     2279.3(4)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SHELXTL (Siemens, 1996)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    SHELXTL
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full .972
_diffrn_measured_fraction_theta_max .972
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  .0725
_diffrn_reflns_av_sigmaI/netI    .0798
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13914
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         .94
_exptl_absorpt_coefficient_mu    1.244
_exptl_absorpt_correction_T_max  .928
_exptl_absorpt_correction_T_min  .601
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          .4
_exptl_crystal_size_mid          .3
_exptl_crystal_size_min          .1
_refine_diff_density_max         1.46
_refine_diff_density_min         -1.40
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         5520
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          .1175
_refine_ls_R_factor_gt           .0681
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0863P)^2^+8.8015P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1996
_reflns_number_gt                3499
_reflns_number_total             5520
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob1036.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.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' 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        2279.2(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2011431
_cod_database_fobs_code          2011431