Actinide tetracyanoplatinates: synthesis and structural characterization with uncharacteristic Th‒NC coordination and thorium fluorescence
Maynard, Branson A.; Sykora, Richard E.; Mague, Joel T.; Gorden, Anne E. V.; Chemical Communications 46 (2010) 4944–4946; doi:10.1039/c0cc00343c

data_7111687
_publ_section_title
;
 Actinide tetracyanoplatinates: synthesis and structural characterization
 with uncharacteristic Th--NC coordination and thorium fluorescence
;
_journal_issue                   27
_journal_name_full               'Chemical Communications'
_journal_page_first              4944
_journal_page_last               4946
_journal_paper_doi               10.1039/c0cc00343c
_journal_volume                  46
_journal_year                    2010
_chemical_formula_moiety
;
C12 H22 N12 O12 Pt3 Th2, 5(H2O)
;
_chemical_formula_sum            'C12 H32 N12 O17 Pt3 Th2'
_chemical_formula_weight         1665.85
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 114.016(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.4915(4)
_cell_length_b                   12.1941(4)
_cell_length_c                   19.5380(5)
_cell_measurement_reflns_used    19188
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      30.5434
_cell_measurement_theta_min      3.3277
_cell_volume                     3588.9(2)
_computing_cell_refinement
'<i>CrysAlisPro</i> Oxford Diffraction (2009)'
_computing_data_collection
'<i>CrysAlisPro</i> Oxford Diffraction (2009)'
_computing_data_reduction
'<i>CrysAlisPro</i> Oxford Diffraction (2009)'
_computing_molecular_graphics    'Sheldrick (2008)'
_computing_structure_refinement  'Sheldrick (2008)'
_computing_structure_solution    'Sheldrick (2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 16.0514
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_device_type  'Oxford Xcalibur Eos'
_diffrn_measurement_method       '\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  0.0281
_diffrn_reflns_av_sigmaI/netI    0.0235
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            32269
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         30.61
_diffrn_reflns_theta_min         3.34
_exptl_absorpt_coefficient_mu    19.989
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.30
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   CrysAlis
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.083
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2952
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.652
_refine_diff_density_min         -0.703
_refine_diff_density_rms         0.126
_refine_ls_extinction_coef       0.000167(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.918
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         5166
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.918
_refine_ls_R_factor_all          0.0211
_refine_ls_R_factor_gt           0.0141
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0110P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0239
_refine_ls_wR_factor_ref         0.0244
_reflns_number_gt                4300
_reflns_number_total             5166
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            C0CC00343Csup1.cif
_cod_data_source_block           final
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7111687