Bis{μ-dimethyl 1-[1-methoxycarbonyl-3-(methoxyoxalyl)-2-methylpropenyl]-3,3-dimethylcyclopropane-1,2-dicarboxylato(2‒)}bis[(triphenylphosphine)palladium(II)] acetone solvate
Bolte, Michael; Rivas Nass, Andreas; Hashmi, A. Stephen K.; Acta Crystallographica Section E 61 (2005) m2677–m2679; doi:10.1107/S1600536805037839

data_2207514
_publ_section_title
;Bis{\m-dimethyl
 1-[1-methoxycarbonyl-3-(methoxyoxalyl)-2-methylpropenyl]-3,3-dimethylcyclopropane-1,2-dicarboxylato(2--)}bis[(triphenylphosphine)palladium(II)]
 acetone solvate
;
_journal_coeditor_code           CV6607
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2677
_journal_page_last               m2679
_journal_paper_doi               10.1107/S1600536805037839
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Pd2 (C18 H22 O9)2 (C18 H15 P)2], C3 H6 O'
_chemical_formula_moiety         'C72 H74 O18 P2 Pd2, C3 H6 O'
_chemical_formula_sum            'C75 H80 O19 P2 Pd2'
_chemical_formula_weight         1560.13
_chemical_name_systematic
;
Bis{\m-dimethyl 1-[1-methoxycarbonyl-3-(methoxyoxalyl)-2-methylpropenyl]-3,3-
dimethylcyclopropane-1,2-
dicarboxylato(2-)}bis[(triphenylphosphine)palladium(II)] acetone solvate
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.4460(10)
_cell_angle_beta                 102.7900(10)
_cell_angle_gamma                105.3920(10)
_cell_formula_units_Z            1
_cell_length_a                   9.7819(3)
_cell_length_b                   13.3852(3)
_cell_length_c                   14.4710(4)
_cell_measurement_reflns_used    6723
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.2
_cell_measurement_theta_min      3.5
_cell_volume                     1738.31(8)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 1991)'
_computing_publication_material  'SHELXL-97 and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'Siemens CCD three-circle diffractometer'
_diffrn_measurement_method       \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  0.0817
_diffrn_reflns_av_sigmaI/netI    0.1153
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20136
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_min         1.94
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  900
_diffrn_standards_number         182
_exptl_absorpt_coefficient_mu    0.637
_exptl_absorpt_correction_T_max  0.9391
_exptl_absorpt_correction_T_min  0.8319
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             804
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.735
_refine_diff_density_min         -0.969
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         6752
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.1320
_refine_ls_R_factor_gt           0.0589
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0747P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1267
_refine_ls_wR_factor_ref         0.1556
_reflns_number_gt                3804
_reflns_number_total             6752
_reflns_threshold_expression     I>2s(I)
_cod_data_source_file            cv6607.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 
;
_cod_database_code               2207514
_cod_database_fobs_code          2207514