Diaquatetrakis(pyrazine-2-carboxylato-κ^2^<i>O</i>,<i>N</i>)thorium(IV) trihydrate
Premkumar, Thattan; Govindarajan, Subbiah; Starosta, Wojciech; Leciejewicz, Janusz; Acta Crystallographica Section E 62 (2006) m98–m100; doi:10.1107/S1600536805039346

data_2207731
_publ_section_title
;
 Diaquatetrakis(pyrazine-2-carboxylato-\k^2^<i>O</i>,<i>N</i>)thorium(IV)
 trihydrate
;
_journal_coeditor_code           BV6020
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m98
_journal_page_last               m100
_journal_paper_doi               10.1107/S1600536805039346
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Th (C5 H3 N2 O2)4 (H2 O)2], 3H2 O'
_chemical_formula_moiety         'C20 H16 N8 O10 Th, 3H2 O'
_chemical_formula_sum            'C20 H22 N8 O13 Th'
_chemical_formula_weight         814.50
_chemical_name_systematic
;
Diaquatetrakis(pyrazine-2-carboxylato-\k^2^O,N)thorium(IV) trihydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 95.70(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.9080(16)
_cell_length_b                   18.014(4)
_cell_length_c                   19.391(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      15
_cell_measurement_theta_min      6
_cell_volume                     2748.7(10)
_computing_cell_refinement       'KM-4 Software'
_computing_data_collection       'KM-4 Software (Kuma, 1996)'
_computing_data_reduction        'DATAPROC (Kuma, 2001)'
_computing_molecular_graphics    'XP (Siemens, 1992)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.95
_diffrn_measured_fraction_theta_max 0.714
_diffrn_measurement_device_type  'Kuma KM-4'
_diffrn_measurement_method       \w/2\q
_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  0.0672
_diffrn_reflns_av_sigmaI/netI    0.0618
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            7144
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         30.08
_diffrn_reflns_theta_min         1.55
_diffrn_standards_decay_%        9.71
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.504
_exptl_absorpt_correction_T_max  0.37871
_exptl_absorpt_correction_T_min  0.24045
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2000)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.968
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular plate'
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.543
_refine_diff_density_min         -3.928
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         5768
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0417
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0835P)^2^+2.9776P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1154
_refine_ls_wR_factor_ref         0.1237
_reflns_number_gt                4872
_reflns_number_total             5768
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bv6020.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2207731
_cod_database_fobs_code          2207731