Structure of di-μ-chloro-bis[bis(triphenylphosphine)palladium(II)] bis(tetrafluoroborate) acetone solvate dihydrate
Ganguly, S.; Georgiev, E. M.; Mague, J. T.; Roundhill, D. M.; Acta Crystallographica Section C 49 (1993) 1169–1171; doi:10.1107/S0108270192011855

data_2001623
_publ_section_title
;
 Structure of di-\m-chloro-bis[bis(triphenylphosphine)palladium(II)]
 bis(tetrafluoroborate) acetone solvate dihydrate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1169
_journal_page_last               1171
_journal_paper_doi               10.1107/S0108270192011855
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C75 H70 B2 Cl2 F8 O3 P4 Pd2'
_chemical_formula_weight         1600.58
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 96.966(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.414(2)
_cell_length_b                   16.938(2)
_cell_length_c                   22.577(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    291
_cell_measurement_theta_max      16.67
_cell_measurement_theta_min      12
_cell_volume                     6989.7(13)
_computing_cell_refinement
'CAD-4 version 5.0 (Schagen, Staver, van Meurs & Williams, 1989)'
_computing_data_collection       'CAD-4 version 5.0'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  MolEN
_computing_structure_refinement
'MolEN; CRYSTALS (Watkin, Carruthers & Betteridge, 1985)'
_computing_structure_solution    'MolEN (Enraf-Nonius, 1990)'
_diffrn_measurement_device       CAD-4
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            6349
_diffrn_reflns_theta_max         25.00
_diffrn_standards_decay_%        '5.9% total loss for 63.7 h experiment'
_diffrn_standards_interval_time  180
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.7420
_exptl_absorpt_correction_T_max  1.287
_exptl_absorpt_correction_T_min  0.734
_exptl_absorpt_correction_type   'empirical (DIFABS; Walker & Stuart, 1983)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.43
_refine_diff_density_max         1.226
_refine_diff_density_min         -0.341
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.452
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     388
_refine_ls_number_reflns         4576
_refine_ls_R_factor_obs          0.067
_refine_ls_shift/esd_max         0.15
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4F^2^/[[\s^2^(I)+(0.04F^2^)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.081
_reflns_number_observed          4576
_reflns_number_total             6143
_reflns_observed_criterion       I>=3\s(I)
_cod_data_source_file            ab1035.cif
_cod_data_source_block           ab1035_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4F^2^/[[\s^2^(I)+(0.04F^2^)^2^]'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
4F^2^/[[\s^2^(I)+(0.04F^2^)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        6990.0(10)
_cod_database_code               2001623