<i>catena</i>-Poly[[tris(acetonitrile-κ<i>N</i>)praseodymium(III)]tris(μ-trifluoromethanesulfonato-κ^2^<i>O</i>:<i>O</i>')]
Apostolidis, Christos; Walter, Olaf; Acta Crystallographica Section E 69 (2013) m21–; doi:10.1107/S1600536812049525

data_2237242
_publ_section_title
;
 <i>catena</i>-Poly[[tris(acetonitrile-\k<i>N</i>)praseodymium(III)]tris(\m-trifluoromethanesulfonato-\k^2^<i>O</i>:<i>O</i>')]
;
_journal_coeditor_code           VN2063
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m21
_journal_paper_doi               10.1107/S1600536812049525
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Pr (C F3 O3 S)3 (C2 H3 N)3]'
_chemical_formula_moiety         'C9 H9 F9 N3 O9 Pr S3'
_chemical_formula_sum            'C9 H9 F9 N3 O9 Pr S3'
_chemical_formula_weight         711.28
_chemical_name_systematic
;
<i>catena</i>-Poly[[tris(acetonitrile-\k<i>N</i>)praseodymium(III)]tris(\m-
trifluoromethanesulfonato-\k^2^<i>O</i>:<i>O</i>')]
;
_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                97.3070(10)
_cell_angle_beta                 94.1630(10)
_cell_angle_gamma                91.6950(10)
_cell_formula_units_Z            2
_cell_length_a                   5.8044(6)
_cell_length_b                   10.5062(10)
_cell_length_c                   18.9887(19)
_cell_measurement_reflns_used    9222
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      28.10
_cell_measurement_theta_min      2.169
_cell_volume                     1144.7(2)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
'<i>XPMA</i> (Zsolnai, 1996) and <i>ORTEP-3</i> (Farrugia, 2012)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      103(2)
_diffrn_detector_area_resol_mean 66
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_device_type  'Bruker APEXII Quazar'
_diffrn_measurement_method       'combined \w and \f 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  0.0385
_diffrn_reflns_av_sigmaI/netI    0.0387
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            20544
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.23
_diffrn_reflns_theta_min         1.08
_diffrn_standards_number         20544
_exptl_absorpt_coefficient_mu    2.520
_exptl_absorpt_correction_T_max  0.9777
_exptl_absorpt_correction_T_min  0.5784
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.064
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.038
_refine_diff_density_min         -1.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.162
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         5251
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.162
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0355
_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^)+(0.0169P)^2^+4.4220P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0739
_refine_ls_wR_factor_ref         0.0764
_reflns_number_gt                4674
_reflns_number_total             5251
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            vn2063.cif
_cod_data_source_block           I
_cod_database_code               2237242
_cod_database_fobs_code          2237242