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_7201672
_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 Mg O6'
_chemical_formula_sum            'C14 H18 Mg O6'
_chemical_formula_weight         306.59
_chemical_name_systematic
;
bis(3-acetyl-2,4-pentandionato-O2,O3)magnesium(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90.00000
_cell_angle_beta                 106.7228(8)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            2
_cell_length_a                   8.31089(9)
_cell_length_b                   12.15064(12)
_cell_length_c                   8.06761(9)
_cell_measurement_temperature    297(1)
_cell_volume                     780.234(15)
_computing_structure_refinement  FULLPROF
_computing_structure_solution    EXPO2004
_diffrn_ambient_temperature      297
_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        120.00000
_pd_meas_2theta_range_min        2.06000
_pd_meas_number_of_points        11795
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.010001
_pd_proc_2theta_range_max        120.0242
_pd_proc_2theta_range_min        2.0842
_pd_proc_ls_background_function  'linear interpolation'
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_profile_function     TCH-Pseudo-Voigt
_pd_proc_ls_prof_R_factor        3.0871
_pd_proc_ls_prof_wR_expected     3.8105
_pd_proc_ls_prof_wR_factor       4.1182
_pd_proc_wavelength              1.540560
_pd_spec_mounting                ' ?'
_refine_ls_number_parameters     67
_refine_ls_number_reflns         1224
_refine_ls_number_restraints     21
_refine_ls_R_I_factor            4.2413
_refine_ls_shift/su_max          0.05
_cod_data_source_file            b712539a.txt
_cod_data_source_block           Mg[acacac]2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_cell_volume        780.233(14)
_cod_original_sg_symbol_H-M      'P 21/A'
_cod_database_code               7201672
_pd_proc_ls_prof_cr_factor       18.3533
_pd_proc_ls_prof_cwr_factor      13.9841
_pd_proc_ls_prof_cwr_expected    12.9394
_pd_proc_ls_prof_chi2            1.1680
_pd_proc_ls_prof_echi2           1.1953