Dichlorobis[2-(3,5-dimethylpyrazolyl-1-carbonyl)furan]palladium(II) bis[aquatris(pentafluorophenyl)boron] dihydrate dichloromethane disolvate
Ilia A. Guzei; Stephen O. Ojwach; James Darkwa; Acta Crystallographica Section E 61 (2005) m1492–m1494; doi:10.1107/S1600536805020520

data_2206432
_publ_section_title
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 Dichlorobis[2-(3,5-dimethylpyrazolyl-1-carbonyl)furan]palladium(II)
 bis[aquatris(pentafluorophenyl)boron] dihydrate dichloromethane
 disolvate
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_journal_coeditor_code           HB6228
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1492
_journal_page_last               m1494
_journal_paper_doi               10.1107/S1600536805020520
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac
'[Pd Cl2 (C10 H10 N2 O2)2] , 2C18 H B F15 O2 , 2H2 O, 2C H2 Cl2'
_chemical_formula_moiety
'C20 H20 Cl2 N4 O4 Pd , 2C18 H B F15 O2 , 2H2 O, 2C H2 Cl2'
_chemical_formula_sum            'C58 H32 B2 Cl6 F30 N4 O8 Pd'
_chemical_formula_weight         1823.60
_chemical_name_systematic
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Dichlorobis[2-(3,5-dimethylpyrazolyl-1-carbonyl)furan]palladium(II)
bis[tris(pentafluorophenyl)borane] tetrahydrate dichloromethane disolvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                81.1690(10)
_cell_angle_beta                 77.5710(10)
_cell_angle_gamma                83.0370(10)
_cell_formula_units_Z            1
_cell_length_a                   10.4595(4)
_cell_length_b                   12.5105(5)
_cell_length_c                   13.6969(6)
_cell_measurement_reflns_used    9311
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.39
_cell_measurement_theta_min      2.00
_cell_volume                     1722.30(12)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2003)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       '0.30\% \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0159
_diffrn_reflns_av_sigmaI/netI    0.0220
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14381
_diffrn_reflns_theta_full        26.39
_diffrn_reflns_theta_max         26.39
_diffrn_reflns_theta_min         2.00
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.639
_exptl_absorpt_correction_T_max  0.88
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2003)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.758
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             900
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.546
_refine_diff_density_min         -0.455
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     482
_refine_ls_number_reflns         6976
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0298
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0517P)^2^+0.5736P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0830
_refine_ls_wR_factor_ref         0.0849
_reflns_number_gt                6381
_reflns_number_total             6976
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6228.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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 
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_cod_database_code               2206432
_cod_database_fobs_code          2206432