Tris{2-methoxy-6-[(4-methylphenyl)iminiomethyl]phenolato-κ^2^<i>O</i>,<i>O</i>'}tris(thiocyanato-κ<i>N</i>)praseodymium(III) monohydrate
Liu, Jian-Feng; Liu, Jia-Lu; Zhao, Guo-Liang; Acta Crystallographica Section E 65 (2009) m1269–m1270; doi:10.1107/S1600536809038823

data_2223600
_publ_section_title
;Tris{2-methoxy-6-[(4-methylphenyl)iminiomethyl]phenolato-\k^2^<i>O</i>,<i>O</i>'}tris(thiocyanato-\k<i>N</i>)praseodymium(III)
 monohydrate
;
_journal_coeditor_code           AT2866
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1269
_journal_page_last               m1270
_journal_paper_doi               10.1107/S1600536809038823
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Pr (N C S)3 (C15 H15 N O2)3], H2 O'
_chemical_formula_moiety         'C48 H45 N6 O6 Pr S3, H2 O'
_chemical_formula_sum            'C48 H47 N6 O7 Pr S3'
_chemical_formula_weight         1057.01
_chemical_name_systematic
;
Tris{2-methoxy-6-[(4-methylphenyl)iminiomethyl]phenolato-
\k^2^<i>O</i>,<i>O</i>'}tris(thiocyanato-\k<i>N</i>)praseodymium(III)
monohydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 105.810(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.6770(6)
_cell_length_b                   14.2420(5)
_cell_length_c                   22.2021(8)
_cell_measurement_reflns_used    4646
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.72
_cell_volume                     5073.8(3)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0666
_diffrn_reflns_av_sigmaI/netI    0.0526
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            39629
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.72
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.137
_exptl_absorpt_correction_T_max  0.956
_exptl_absorpt_correction_T_min  0.819
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2160
_exptl_crystal_size_max          0.176
_exptl_crystal_size_mid          0.158
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.545
_refine_diff_density_min         -0.400
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     589
_refine_ls_number_reflns         8927
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0392
_refine_ls_shift/su_max          0.043
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0462P)^2^+0.1769P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0883
_refine_ls_wR_factor_ref         0.0977
_reflns_number_gt                6217
_reflns_number_total             8927
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2866.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2223600
_cod_database_fobs_code          2223600