Synthesis and Structural Characterization of Group 4 Metal Carboxylates for Nanowire Production.
Boyle, Timothy J.; Yonemoto, Daniel T.; Doan, Thu Q.; Alam, Todd M.; Inorganic chemistry  (2014) 141117102556003–; doi:10.1021/ic501904m

data_4341699
_publ_section_title
;
 Synthesis and Structural Characterization of Group 4 Metal Carboxylates
 for Nanowire Production.
;
_journal_name_full               'Inorganic chemistry'
_journal_page_first              141117102556003
_journal_paper_doi               10.1021/ic501904m
_journal_year                    2014
_chemical_formula_sum            'C48 H88 Hf2 O16'
_chemical_formula_weight         1278.16
_chemical_name_common            HfONc4
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                86.329(2)
_cell_angle_beta                 86.672(2)
_cell_angle_gamma                87.272(2)
_cell_formula_units_Z            4
_cell_length_a                   11.3388(5)
_cell_length_b                   11.8903(6)
_cell_length_c                   43.709(2)
_cell_measurement_reflns_used    3204
_cell_measurement_temperature    171.(2)
_cell_measurement_theta_max      25.0457
_cell_measurement_theta_min      1.9834
_cell_volume                     5865.2(5)
_computing_cell_refinement       'APEX2 v2014.5-0 (Bruker AXS)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker XT Intrinsic Solution Method'
_diffrn_ambient_temperature      171.(2)
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Bruker Kappa APEX II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_unetI/netI     0.0591
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            42052
_diffrn_reflns_theta_full        25.29
_diffrn_reflns_theta_max         25.29
_diffrn_reflns_theta_min         0.94
_diffrn_source                   'fine-focus tube'
_exptl_absorpt_coefficient_mu    3.596
_exptl_absorpt_correction_T_max  0.673
_exptl_absorpt_correction_T_min  0.506
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/2 (Bruker AXS Inc.)'
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2592
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.110
_refine_diff_density_max         2.868
_refine_diff_density_min         -3.928
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.862
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1142
_refine_ls_number_reflns         20405
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.862
_refine_ls_R_factor_all          0.0966
_refine_ls_R_factor_gt           0.0837
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.4552P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2591
_refine_ls_wR_factor_ref         0.2670
_reflns_number_gt                17518
_reflns_number_total             20405
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic501904m_si_002.cif
_cod_data_source_block           I
_cod_database_code               4341699