Crystal structure diversity in the bis[hydrotris(3,5-dimethylpyrazolyl)borate]iodouranium(III) complex: from neutral to cationic forms.
Antunes, Maria Augusta; Santos, Isabel C.; Bolvin, Hélène; Pereira, Laura C. J.; Mazzanti, Marinella; Marçalo, Joaquim; Almeida, Manuel; Dalton transactions (Cambridge, England : 2003) 42 (2013) 8861–8867; doi:10.1039/c3dt50753j

data_7023123
_publ_section_title
;
 Crystal structure diversity in the
 bis[hydrotris(3,5-dimethylpyrazolyl)borate]iodouranium(III) complex: from
 neutral to cationic forms.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8861
_journal_page_last               8867
_journal_paper_doi               10.1039/c3dt50753j
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C30 H44 B2 I N12 U, C4 H8 O'
_chemical_formula_sum            'C34 H52 B2 I N12 O U'
_chemical_formula_weight         1031.43
_chemical_name_systematic
;
?
;
_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           SHELXL-97
_cell_angle_alpha                97.883(2)
_cell_angle_beta                 103.934(2)
_cell_angle_gamma                94.987(2)
_cell_formula_units_Z            2
_cell_length_a                   10.4623(4)
_cell_length_b                   11.8183(5)
_cell_length_c                   18.0014(7)
_cell_measurement_reflns_used    9398
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.03
_cell_measurement_theta_min      2.51
_cell_volume                     2123.18(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    ORTEP3(Farrugia,1997)
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare, 1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0279
_diffrn_reflns_av_sigmaI/netI    0.0380
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18754
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.17
_exptl_absorpt_coefficient_mu    4.591
_exptl_absorpt_correction_T_max  0.5459
_exptl_absorpt_correction_T_min  0.3932
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sadabs; Sheldrick 2004'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1006
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.991
_refine_diff_density_min         -0.956
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     473
_refine_ls_number_reflns         7298
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0286
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0419P)^2^+0.1142P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0735
_refine_ls_wR_factor_ref         0.0754
_reflns_number_gt                6424
_reflns_number_total             7298
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c3dt50753j.txt
_cod_data_source_block           utpithf
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7023123