<i>cis</i>-Dichloro(5,8-dioxa-2,11-dithia[12]-<i>o</i>-cyclophane)palladium(II)
Yoon, Il; Yoo, Byeong Soon; Lee, Shim Sung; Kim, Bong Gon; Acta Crystallographica Section C 56 (2000) 758–759; doi:10.1107/S0108270100004364

data_2011152
_publ_section_title
<i>cis</i>-Dichloro(5,8-dioxa-2,11-dithia[12]-<i>o</i>-cyclophane)palladium(II)
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              758
_journal_page_last               759
_journal_paper_doi               10.1107/S0108270100004364
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Pd Cl2 (C14 H20 O2 S2 )]'
_chemical_formula_moiety         'C14 H20 Cl2 O2 Pd S2'
_chemical_formula_sum            'C14 H20 Cl2 O2 Pd S2'
_chemical_formula_weight         461.72
_chemical_name_systematic
;
cis-Dichloro(5,8-dioxa-2,11-dithia[12]-o-cyclophane)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           SHELXTL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.6490(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.1698(4)
_cell_length_b                   14.3745(7)
_cell_length_c                   14.9238(8)
_cell_measurement_reflns_used    10792
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      1.98
_cell_volume                     1727.81(15)
_computing_cell_refinement       'SAINT (Siemens, 1996a)'
_computing_data_collection       'SMART (Siemens, 1996a)'
_computing_data_reduction        'SHELXTL (Siemens, 1996b)'
_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 .965
_diffrn_measured_fraction_theta_max .965
_diffrn_measurement_device_type  'Siemens SMART CCD diffractometer'
_diffrn_measurement_method       '\f and \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  .0323
_diffrn_reflns_av_sigmaI/netI    .0245
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10792
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    1.625
_exptl_absorpt_correction_T_max  .878
_exptl_absorpt_correction_T_min  .4760
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Multi-scan (SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.775
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             928
_exptl_crystal_size_max          .4
_exptl_crystal_size_mid          .3
_exptl_crystal_size_min          .08
_refine_diff_density_max         .935
_refine_diff_density_min         -.868
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         4119
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          .0353
_refine_ls_R_factor_gt           .0317
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0387P)^2^+1.9613P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0817
_reflns_number_gt                3758
_reflns_number_total             4119
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            oa1097.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_sg_symbol_H-M      'P 21/c'
_cod_database_code               2011152
_cod_database_fobs_code          2011152