Tetrakis(5,7-dimethylquinolin-8-olato-κ^2^<i>N</i>,<i>O</i>)hafnium(IV) dimethylformamide disolvate
Viljoen, J. Augustinus; Visser, Hendrik G.; Roodt, Andreas; Acta Crystallographica Section E 67 (2011) m1428–m1429; doi:10.1107/S1600536811038311

data_2232096
_publ_section_title
;
 Tetrakis(5,7-dimethylquinolin-8-olato-\k^2^<i>N</i>,<i>O</i>)hafnium(IV)
 dimethylformamide disolvate
;
_journal_coeditor_code           WM2534
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1428
_journal_page_last               m1429
_journal_paper_doi               10.1107/S1600536811038311
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Hf (C11 H10 N O)4], 2C3 H7 N O'
_chemical_formula_moiety         'C44 H40 Hf N4 O4, 2(C3 H7 N O)'
_chemical_formula_sum            'C50 H54 Hf N6 O6'
_chemical_formula_weight         1013.48
_chemical_name_systematic
;
Tetrakis(5,7-dimethylquinolin-8-olato-\k^2^<i>N</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.
_cell_angle_beta                 101.5820(10)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   9.978(2)
_cell_length_b                   16.059(3)
_cell_length_c                   28.509(5)
_cell_measurement_reflns_used    9967
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.10
_cell_measurement_theta_min      3.05
_cell_volume                     4475.2(15)
_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    'SIR-92 (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 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     0.71073
_diffrn_reflns_av_R_equivalents  0.0581
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            76225
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         4.08
_exptl_absorpt_coefficient_mu    2.388
_exptl_absorpt_correction_T_max  0.673
_exptl_absorpt_correction_T_min  0.576
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>;  Bruker, 2004)'
_exptl_crystal_colour            reddish
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             2064
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.44
_refine_diff_density_min         -0.671
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.04
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     581
_refine_ls_number_reflns         11107
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.04
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0288
_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^)+(0.0224P)^2^+5.2540P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0657
_reflns_number_gt                8976
_reflns_number_total             11107
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            wm2534.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2232096
_cod_database_fobs_code          2232096