(2-Acetylbicyclo[2.2.1]heptyl-<i>C</i>^3^,<i>O</i>)(2,2'-bipyridyl)palladium(II) Trifluoromethanesulfonate 0.5-Diethyl Ether Solvate
Spek, A. L.; Markies, B. A.; Kruis, D.; Boersma, J.; van Koten, G.; Acta Crystallographica Section C 51 (1995) 1535–1537; doi:10.1107/S0108270194004245

data_2003730
_publ_section_title
;(2-Acetylbicyclo[2.2.1]heptyl-<i>C</i>^3^,<i>O</i>)(2,2'-bipyridyl)palladium(II)
 Trifluoromethanesulfonate 0.5-Diethyl Ether Solvate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1535
_journal_page_last               1537
_journal_paper_doi               10.1107/S0108270194004245
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C44 H52 F6 N4 O9 Pd2 S2'
_chemical_formula_weight         585.94
_chemical_name_systematic
;
[C,O-(2-acetylbicyclohept[2.2.1]-3-yl)palladium(II)(2,2'-bipyridyl)]
trifluoromethanesulfonate 0.5 diethylether solvate
;
_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'
_cell_angle_alpha                90
_cell_angle_beta                 128.707(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.3658(12)
_cell_length_b                   11.0537(6)
_cell_length_c                   19.3767(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    150
_cell_measurement_theta_max      14
_cell_measurement_theta_min      11
_cell_volume                     2401.1(3)
_computing_cell_refinement       'SET4 (de Boer & Duisenberg, 1984)'
_computing_data_collection       'Locally modified CAD4 (Version 5) software'
_computing_data_reduction        'HELENA (Spek, 1993)'
_computing_molecular_graphics    'PLATON (Spek, 1990)'
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELX76 (Sheldrick, 1976)'
_computing_structure_solution    'DIRDIF92 (Beurskens et al., 1992)'
_diffrn_ambient_temperature      150
_diffrn_measurement_device       'Enraf-Nonius Turbo CAD4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enraf-Nonius Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.027
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6075
_diffrn_reflns_reduction_process
;
 ?
;
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         1.80
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.90
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.76
_exptl_absorpt_correction_type   'empirical (DIFABS; Walker & Stuart, 1983)'
_exptl_crystal_colour            yellowish
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_description       block
_exptl_crystal_F_000             1188
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.830
_refine_diff_density_min         -0.590
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.40
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         4095
_refine_ls_R_factor_obs          0.037
_refine_ls_shift/esd_max         0.500
_refine_ls_shift/esd_mean        0.050
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.0004F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.043
_reflns_number_observed          4095
_reflns_number_total             5168
_reflns_observed_criterion       I>2.5\s(I)
_cod_data_source_file            ab1183.cif
_cod_data_source_block           S973A
_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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)+0.0004F^2^]' 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^(F)+0.0004F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        ' C44 H52 F6 N4 O9 Pd2 S2'
_cod_database_code               2003730