Bis(2-butyl-<i>N</i>,<i>N</i>'-diisopropylamidinato)dichlorohafnium(IV)
Andrian P. Milanov; Raghunandan Bhakta; Manuela Winter; Klaus Merz; Anjana Devi; Acta Crystallographica Section C 61 (2005) m370–m372; doi:10.1107/S0108270105016872

data_2015076
_publ_section_title
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 Bis(2-butyl-<i>N</i>,<i>N</i>'-diisopropylamidinato)dichlorohafnium(IV)
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m370
_journal_page_last               m372
_journal_paper_doi               10.1107/S0108270105016872
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Hf (C11 H23 N2)2 Cl2]'
_chemical_formula_moiety         'C22 H46 Cl2 Hf N4'
_chemical_formula_sum            'C22 H46 Cl2 Hf N4'
_chemical_formula_weight         616.02
_chemical_name_systematic
;
Bis(2-butyl-N,N'-diisopropylamidinate)dichlorohafnium(IV)
;
_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
_cell_angle_alpha                76.537(6)
_cell_angle_beta                 76.106(7)
_cell_angle_gamma                82.191(6)
_cell_formula_units_Z            2
_cell_length_a                   8.4969(7)
_cell_length_b                   12.6309(9)
_cell_length_c                   13.5716(9)
_cell_measurement_reflns_used    9828
_cell_measurement_temperature    105(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.81
_cell_volume                     1370.14(18)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2000)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2000)'
_computing_data_reduction        'CrysAlis RED'
_computing_molecular_graphics    'SHELXTL-Plus (Bruker, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      105(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Oxford Diffraction Sapphire2 CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0633
_diffrn_reflns_av_sigmaI/netI    0.0427
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            25779
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         3.22
_exptl_absorpt_coefficient_mu    4.017
_exptl_absorpt_correction_T_max  0.588
_exptl_absorpt_correction_T_min  0.335
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.13
_refine_diff_density_max         3.435
_refine_diff_density_min         -2.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         6267
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0368
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0446P)^2^+5.2988P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0869
_refine_ls_wR_factor_ref         0.0895
_reflns_number_gt                5602
_reflns_number_total             6267
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sq1201.cif
_cod_data_source_block           I
_cod_original_cell_volume        1370.14(17)
_cod_database_code               2015076
_cod_database_fobs_code          2015076