Diacetato-κ^2^<i>O</i>-bis[(<i>S</i>)-1-(4-fluorophenyl)ethylamine-κ<i>N</i>]palladium(II) and di-μ-acetato-κ^4^<i>O</i>:<i>O</i>'-bis{[(<i>S</i>)-2-(1-aminoethyl)-5-fluorophenyl-κ^2^<i>C</i>^1^,<i>N</i>]palladium(II)} benzene hemisolvate
Calmuschi, Beatrice; Jonas, Alexander Erik; Englert, Ulli; Acta Crystallographica Section C 60 (2004) m320–m323; doi:10.1107/S0108270104010856

data_2014116
_publ_section_title
;Diacetato-\k^2^<i>O</i>-bis[(<i>S</i>)-1-(4-fluorophenyl)ethylamine-\k<i>N</i>]palladium(II)
 and
 di-\m-acetato-\k^4^<i>O</i>:<i>O</i>'-bis{[(<i>S</i>)-2-(1-aminoethyl)-5-fluorophenyl-\k^2^<i>C</i>^1^,<i>N</i>]palladium(II)}
 benzene hemisolvate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m320
_journal_page_last               m323
_journal_paper_doi               10.1107/S0108270104010856
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Pd2 (C2 H3 O2)2 (C8 H9 F1 N1)2] , 0.5C6 H6'
_chemical_formula_moiety         'C20 H24 F2 N2 O4 Pd2 , 0.5C6 H6'
_chemical_formula_sum            'C23 H27 F2 N2 O4 Pd2'
_chemical_formula_weight         646.27
_chemical_name_systematic
;
di-\m-acetato-\k^4^O:O'-bis{[(S)-1-(1-aminoethyl)-4-fluorophenyl-
k^2^C^2^,N]palladium(II)} benzene hemisolvate
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.131(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.504(5)
_cell_length_b                   9.1632(19)
_cell_length_c                   12.279(3)
_cell_measurement_reflns_used    8096
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      28.35
_cell_measurement_theta_min      1.92
_cell_volume                     2392.2(9)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SMART
_computing_molecular_graphics    'PLATON (Spek, 1990)'
_computing_publication_material  'Please provide missing details'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Make Model CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_av_sigmaI/netI    0.0603
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12301
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         1.76
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.551
_exptl_absorpt_correction_T_max  0.9550
_exptl_absorpt_correction_T_min  0.4369
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.794
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1284
_exptl_crystal_size_max          0.64
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.882
_refine_diff_density_min         -0.802
_refine_ls_abs_structure_details 'Flack (1983), with 2732 Fridel pairs'
_refine_ls_abs_structure_Flack   -0.09(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     303
_refine_ls_number_reflns         5876
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0359
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0282P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0685
_refine_ls_wR_factor_ref         0.0704
_reflns_number_gt                5354
_reflns_number_total             5876
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn1048.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2014116
_cod_database_fobs_code          2014116