Nonaaquapraseodymium triiodide‒thiourea (1/2)
Antonenko, Taisia A.; Alikberova, Lyudmila Yu.; Albov, Dmitry V.; Acta Crystallographica Section E 68 (2012) m110–; doi:10.1107/S1600536811054663

data_2233610
_publ_section_title
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 Nonaaquapraseodymium triiodide--thiourea (1/2)
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_journal_coeditor_code           RK2319
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m110
_journal_paper_doi               10.1107/S1600536811054663
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Pr (H2 O)9] I3, 2C H4 N2 S'
_chemical_formula_moiety         'Pr H18 O9 3+, 3(I -), 2(C H4 N2 S)'
_chemical_formula_sum            'C2 H26 I3 N4 O9 Pr S2'
_chemical_formula_weight         836.00
_chemical_name_systematic
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Nonaaquapraseodymium triiodide--thiourea (1/2)
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 124.68(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.934(18)
_cell_length_b                   8.439(3)
_cell_length_c                   14.143(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      13
_cell_measurement_theta_min      12
_cell_volume                     2447(3)
_computing_cell_refinement       '<i>CAD-4 EXPRESS</i> (Enraf--Nonius, 1989)'
_computing_data_collection       '<i>CAD-4 EXPRESS</i> (Enraf--Nonius, 1989)'
_computing_data_reduction        '<i>XCAD4</i> (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    '<i>Mercury</i> (Macrae <i>et al.</i>, 2006)'
_computing_publication_material  '<i>WinGX</i> (Farrugia, 1999)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       '\k--geometry diffractometer'
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       'non-profiled \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine--focus sealed tube'
_diffrn_radiation_type           Agk\a
_diffrn_radiation_wavelength     0.56085
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_av_sigmaI/netI    0.2476
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2309
_diffrn_reflns_theta_full        19.97
_diffrn_reflns_theta_max         19.97
_diffrn_reflns_theta_min         1.57
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  120
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    3.162
_exptl_absorpt_correction_T_max  0.5915
_exptl_absorpt_correction_T_min  0.4049
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>, 1968)'
_exptl_crystal_colour            'light green'
_exptl_crystal_density_diffrn    2.269
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.238
_refine_diff_density_min         -0.877
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     98
_refine_ls_number_reflns         2309
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0404
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0486P)^2^+1.3974P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0896
_refine_ls_wR_factor_ref         0.0998
_reflns_number_gt                1827
_reflns_number_total             2309
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rk2319.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Marking attached hydrogen comments.

 Antanas Vaitkus,
 2017-03-25
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_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2233610
_cod_database_fobs_code          2233610