Di-μ-hydroxido-bis[tris(4,4,4-trifluoro-1-phenylacetylacetonato-κ^2^<i>O</i>,<i>O</i>')hafnium(IV)] dimethylformamide disolvate
Viljoen, J. Augustinus; Visser, Hendrik G.; Roodt, Andreas; Acta Crystallographica Section E 67 (2011) m1822–m1823; doi:10.1107/S1600536811049543

data_2232911
_publ_section_title
;
 Di-\m-hydroxido-bis[tris(4,4,4-trifluoro-1-phenylacetylacetonato-\k^2^<i>O</i>,<i>O</i>')hafnium(IV)]
 dimethylformamide disolvate
;
_journal_coeditor_code           PV2484
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1822
_journal_page_last               m1823
_journal_paper_doi               10.1107/S1600536811049543
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Hf2 (C10 H6 F3 O2)6 (O H)2], 2C3 H7 N O'
_chemical_formula_moiety         'C60 H38 F18 Hf2 O14, 2(C3 H7 N O)'
_chemical_formula_sum            'C66 H52 F18 Hf2 N2 O16'
_chemical_formula_weight         1828.08
_chemical_name_systematic
;
Di-\m-hydroxido-bis[tris(4,4,4-trifluoro-1-phenylacetylacetonato-
\k^2^<i>O</i>,<i>O</i>')hafnium(IV)] dimethylformamide disolvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90.000000
_cell_angle_beta                 122.937(5)
_cell_angle_gamma                90.000000
_cell_formula_units_Z            2
_cell_length_a                   12.4143(3)
_cell_length_b                   19.244(5)
_cell_length_c                   17.503(5)
_cell_measurement_reflns_used    9995
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.12
_cell_measurement_theta_min      2.88
_cell_volume                     3509.4(14)
_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  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker X8 APEXII 4K KappaCCD'
_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  0.0496
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            41903
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         2.97
_exptl_absorpt_coefficient_mu    3.071
_exptl_absorpt_correction_T_max  .526
_exptl_absorpt_correction_T_min  0.431
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.73
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.282
_exptl_crystal_size_mid          0.231
_exptl_crystal_size_min          0.209
_refine_diff_density_max         1.325
_refine_diff_density_min         -0.968
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    1
_refine_ls_number_parameters     475
_refine_ls_number_reflns         8726
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0304
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0285P)^2^+4.2440P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.072
_reflns_number_gt                6864
_reflns_number_total             8726
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pv2484.cif
_cod_data_source_block           I
_cod_original_cell_volume        3509(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2232911
_cod_database_fobs_code          2232911