Novel linear acetylpentanedionato complexes for metal–organic framework construction
Többens, Daniel M.; Hummel, Michael; Kaindl, Reinhard; Schottenberger, Herwig; Kahlenberg, Volker; CrystEngComm 10 (2008) 327–; doi:10.1039/b712539a

data_7201673
_publ_section_title
;
 Novel linear acetylpentanedionato complexes for metal--organic
 framework construction
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              327
_journal_paper_doi               10.1039/b712539a
_journal_volume                  10
_journal_year                    2008
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C14 H18 O6 Pd'
_chemical_formula_sum            'C14 H18 O6 Pd'
_chemical_formula_weight         388.70
_chemical_name_systematic
;
bis(3-acetyl-2,4-pentandionato-O2,O3)palladium(II)
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   13.39752(15)
_cell_length_b                   13.43165(8)
_cell_length_c                   8.49767(4)
_cell_measurement_temperature    296
_cell_volume                     1529.16(2)
_computing_structure_refinement  FULLPROF
_computing_structure_solution    FOX
_diffrn_ambient_temperature      296
_diffrn_detector                 'linear PSD'
_diffrn_detector_type            STOE
_diffrn_measurement_device_type  'STOE STADI MP'
_diffrn_radiation_monochromator  'curved Ge(111)'
_diffrn_radiation_type           'Cu K\a'
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Cu
_pd_char_colour                  white
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.010001
_pd_meas_2theta_range_max        129.99001
_pd_meas_2theta_range_min        2.06000
_pd_meas_number_of_points        12794
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.010001
_pd_proc_2theta_range_max        129.9957
_pd_proc_2theta_range_min        2.0657
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        5.5913
_pd_proc_ls_prof_wR_expected     6.3130
_pd_proc_ls_prof_wR_factor       7.1901
_pd_proc_wavelength              1.540560
_pd_spec_mounting                ' ?'
_refine_ls_number_parameters     79
_refine_ls_number_reflns         1349
_refine_ls_number_restraints     21
_refine_ls_R_I_factor            3.8205
_refine_ls_shift/su_max          0.05
_cod_data_source_file            b712539a.txt
_cod_data_source_block           Pd[acacac]2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 
;
_cod_original_sg_symbol_H-M      'P B C A'
_cod_database_code               7201673
_pd_proc_ls_prof_cr_factor       17.1073
_pd_proc_ls_prof_cwr_factor      15.2119
_pd_proc_ls_prof_cwr_expected    13.3563
_pd_proc_ls_prof_chi2            1.2972
_pd_proc_ls_prof_echi2           1.3257