Organometallic compounds containing new Hf‒Ga and Hf‒In bonds: Cp2Hf(ER)2 (Cp = C5H5; E = Ga, In; R = ‒C6H3-2,6-(2,4,6-i-Pr3C6H2)2)
Quillian, Brandon; Wang, Yuzhong; Wei, Pingrong; Robinson, Gregory H.; New Journal of Chemistry 32 (2008) 774–; doi:10.1039/b718429h

data_7051862
_publ_section_title
;
 Organometallic compounds containing new Hf--Ga and Hf--In bonds:
 Cp2Hf(ER)2 (Cp = C5H5; E = Ga, In; R = --C6H3-2,6-(2,4,6-i-Pr3C6H2)2)
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_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              774
_journal_paper_doi               10.1039/b718429h
_journal_volume                  32
_journal_year                    2008
_chemical_formula_sum            'C86 H118 Ga2 Hf O'
_chemical_formula_weight         1485.74
_chemical_name_systematic
;
?
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.879(4)
_cell_length_b                   17.556(4)
_cell_length_c                   29.381(6)
_cell_measurement_reflns_used    5363
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      18.805
_cell_measurement_theta_min      2.216
_cell_volume                     8191(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'BRUKER APEX II'
_diffrn_measurement_method       OMEGA-SCAN
_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  0.1355
_diffrn_reflns_av_sigmaI/netI    0.0950
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            41723
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.22
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.958
_exptl_absorpt_correction_T_max  0.9084
_exptl_absorpt_correction_T_min  0.6955
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3104
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.979
_refine_diff_density_min         -2.310
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     431
_refine_ls_number_reflns         7217
_refine_ls_number_restraints     141
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.1602
_refine_ls_R_factor_gt           0.0614
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0954P)^2^+34.2000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1563
_refine_ls_wR_factor_ref         0.2307
_reflns_number_gt                3120
_reflns_number_total             7217
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b718429h.txt
_cod_data_source_block           uga615
_cod_original_sg_symbol_H-M      Pbcn
_cod_database_code               7051862