Tetrakis(8-quinolinolato-κ^2^<i>N</i>,<i>O</i>)hafnium(IV) dimethylformamide solvate monohydrate
Viljoen, Johannes A.; Visser, Hendrik G.; Roodt, Andreas; Acta Crystallographica Section E 66 (2010) m603–m604; doi:10.1107/S1600536810014960

data_2225964
_publ_section_title
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 Tetrakis(8-quinolinolato-\k^2^<i>N</i>,<i>O</i>)hafnium(IV)
 dimethylformamide solvate monohydrate
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_journal_coeditor_code           RK2202
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m603
_journal_page_last               m604
_journal_paper_doi               10.1107/S1600536810014960
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Hf (C9 H6 N O)], C3 H7 N O, H2 O'
_chemical_formula_moiety         'C36 H24 Hf N4 O4, C3 H7 N O, H2 O'
_chemical_formula_sum            'C39 H33 Hf N5 O6'
_chemical_formula_weight         846.19
_chemical_name_systematic
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Tetrakis(8-quinolinolato-\k^2^<i>N</i>,<i>O</i>)hafnium(IV)
dimethylformamide solvate monohydrate
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_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -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                91.817(4)
_cell_angle_beta                 103.333(5)
_cell_angle_gamma                99.190(5)
_cell_formula_units_Z            2
_cell_length_a                   11.360(5)
_cell_length_b                   12.245(4)
_cell_length_c                   12.504(5)
_cell_measurement_reflns_used    9880
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.19
_cell_volume                     1666.5(11)
_computing_cell_refinement       '<i>SAINT-Plus</i> (Bruker, 2004)'
_computing_data_collection       '<i>APEX2</i> (Bruker, 2005)'
_computing_data_reduction        '<i>SAINT-Plus</i> (Bruker, 2004)'
_computing_molecular_graphics    '<i>DIAMOND</i> (Brandenburg & Putz, 2005)'
_computing_publication_material  '<i>WinGX</i> (Farrugia, 1999)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SIR92</i> (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0369
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            28187
_diffrn_reflns_theta_full        27
_diffrn_reflns_theta_max         27
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    3.188
_exptl_absorpt_correction_T_max  0.349
_exptl_absorpt_correction_T_min  0.262
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2004)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.686
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             844
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.33
_refine_diff_density_max         1.345
_refine_diff_density_min         -0.977
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     471
_refine_ls_number_reflns         7242
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0233
_refine_ls_R_factor_gt           0.0216
_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^)+(0.0127P)^2^+2.7005P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.053
_reflns_number_gt                6906
_reflns_number_total             7242
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            rk2202.cif
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 
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_cod_database_code               2225964
_cod_database_fobs_code          2225964