Simplest Homoleptic Metal-Centered Tetrahedrons, [M(OH2)4]2+, in 1-Ethyl-3-methylimidazolium Tetrafluoroborate Ionic Liquid (M = Co, Ni, Cu)
Koichiro Takao; Yurina Tone; Christoph Hennig; Shohei Inoue; Taro Tsubomura; Inorganic Chemistry 51 (2012) 4850–4854; doi:10.1021/ic3003433

data_4328991
_publ_section_title
;
 Simplest Homoleptic Metal-Centered Tetrahedrons, [M(OH2)4]2+, in
 1-Ethyl-3-methylimidazolium Tetrafluoroborate Ionic Liquid (M = Co, Ni,
 Cu)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4850
_journal_page_last               4854
_journal_paper_doi               10.1021/ic3003433
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C24 H72 B2 Co F8 N12 O4 P4'
_chemical_formula_sum            'C24 H72 B2 Co F8 N12 O4 P4'
_chemical_formula_weight         949.35
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   20.74(3)
_cell_length_b                   17.03(3)
_cell_length_c                   25.84(4)
_cell_measurement_reflns_used    6780
_cell_measurement_temperature    123
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.03
_cell_volume                     9127(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0564
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            76755
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.593
_exptl_absorpt_correction_T_max  0.888
_exptl_absorpt_correction_T_min  0.830
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_description       prism
_exptl_crystal_F_000             4008.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.030
_refine_diff_density_min         -0.730
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.320
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     496
_refine_ls_number_reflns         10183
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.1325
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0985P)^2^+47.1120P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2939
_reflns_number_gt                9855
_reflns_number_total             10183
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic3003433_si_002.cif
_cod_data_source_block           110608_CoHMPA4BF42_a_
_cod_original_cell_volume        9127(25)
_cod_database_code               4328991