Di-μ-hydroxido-bis[tris(1,1,1,5,5,5-hexafluoroacetylacetonato-κ^2^<i>O</i>,<i>O</i>')hafnium(IV)] acetone solvate
Viljoen, J. Augustinus; Visser, Hendrik G.; Roodt, Andreas; Steyn, Maryke; Acta Crystallographica Section E 65 (2009) m1367–m1368; doi:10.1107/S1600536809041658

data_2224052
_publ_section_title
;Di-\m-hydroxido-bis[tris(1,1,1,5,5,5-hexafluoroacetylacetonato-\k^2^<i>O</i>,<i>O</i>')hafnium(IV)]
 acetone solvate
;
_journal_coeditor_code           WM2265
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1367
_journal_page_last               m1368
_journal_paper_doi               10.1107/S1600536809041658
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Hf2 (C5 H F6 O2)6 (O H)2], C3 H6 O'
_chemical_formula_moiety         'C30 H8 F36 Hf2 O14, C3 H6 O'
_chemical_formula_sum            'C33 H14 F36 Hf2 O15'
_chemical_formula_weight         1691.42
_chemical_name_systematic
;
Di-\m-hydroxido-bis[tris(1,1,1,5,5,5-hexafluoroacetylacetonato-
\k^2^<i>O</i>,<i>O</i>')hafnium(IV)] acetone solvate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 105.197(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.1290(14)
_cell_length_b                   12.4100(8)
_cell_length_c                   19.5010(11)
_cell_measurement_reflns_used    8999
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.12
_cell_measurement_theta_min      3.06
_cell_volume                     5168.1(6)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2004)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR-92 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker X8 APEXII 4K Kappa CCD'
_diffrn_measurement_method       '\w- and \f-scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            24620
_diffrn_reflns_theta_full        28.3
_diffrn_reflns_theta_max         28.3
_diffrn_reflns_theta_min         1.9
_exptl_absorpt_coefficient_mu    4.205
_exptl_absorpt_correction_T_max  0.919
_exptl_absorpt_correction_T_min  0.360
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.174
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3200
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.074
_refine_diff_density_min         -1.49
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         6381
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_gt           0.0412
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0606P)^2^+32.7892P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.119
_reflns_number_gt                5035
_reflns_number_total             6381
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2265.cif
_cod_data_source_block           I
_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 

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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2224052
_cod_database_fobs_code          2224052