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_7111686
_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         'C8 H14 N8 O7 Pt2 Th1, 10(H2O)'
_chemical_formula_sum            'C8 H34 N8 O17 Pt2 Th'
_chemical_formula_weight         1136.65
_chemical_name_systematic        ?
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   none
_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            8
_cell_length_a                   13.2464(6)
_cell_length_b                   20.5599(10)
_cell_length_c                   22.4536(11)
_cell_measurement_reflns_used    7574
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      1.81
_cell_volume                     6115.1(5)
_computing_cell_refinement       'SMART, SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'ATOMS v6.1 (Shape Software, 2004)'
_computing_publication_material  'SHELXCIF-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX'
_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  0.0737
_diffrn_reflns_av_sigmaI/netI    0.0366
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            59819
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    14.053
_exptl_absorpt_correction_T_max  0.3645
_exptl_absorpt_correction_T_min  0.0314
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'Alcock, N.W. (1974). Acta Cryst, A40, 332-335'
_exptl_crystal_colour            yellow-green
_exptl_crystal_density_diffrn    2.469
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4160
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.80
_exptl_crystal_size_min          0.09
_refine_diff_density_max         2.154
_refine_diff_density_min         -3.034
_refine_diff_density_rms         0.295
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         7574
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0301
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0440P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0766
_refine_ls_wR_factor_ref         0.0781
_reflns_number_gt                6225
_reflns_number_total             7574
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CC00343Csup1.cif
_cod_data_source_block           fpbca
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2016-12-21

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_database_code               7111686