Tris(1,10-phenanthrolinium) tris(pyridine-2,6-dicarboxylato)yttriate(III) dimethyl sulfoxide solvate pentahydrate
Soleimannejad, Janet; Aghabozorg, Hossein; Nakhjavan, Bahar; Attar Gharamaleki, Jafar; Ramezanipour, Farshid; Acta Crystallographica Section E 63 (2007) m3170–m3171; doi:10.1107/S1600536807060047

data_2216708
_publ_section_title
;
 Tris(1,10-phenanthrolinium)
 tris(pyridine-2,6-dicarboxylato)yttriate(III) dimethyl sulfoxide
 solvate pentahydrate
;
_journal_coeditor_code           OM2178
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3170
_journal_page_last               m3171
_journal_paper_doi               10.1107/S1600536807060047
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'(C12 H9 N2)3 [Y (C7 H3 N O4)3], C2 H6 O S, 5H2 O'
_chemical_formula_moiety
'C21 H9 N3 O12 Y, 3(C12 H9 N2), C2 H6 S O, 5(H2 O)'
_chemical_formula_sum            'C59 H52 N9 O18 S Y'
_chemical_formula_weight         1296.08
_chemical_name_systematic
;
Tris(1,10-phenanthrolinium) tris(pyridine-2,6-dicarboxylato)yttriumate
dimethyl sulfoxide pentahydrate
;
_space_group_IT_number           1
_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                70.599(2)
_cell_angle_beta                 81.174(2)
_cell_angle_gamma                63.298(2)
_cell_formula_units_Z            1
_cell_length_a                   10.4185(14)
_cell_length_b                   10.9689(14)
_cell_length_c                   14.3844(19)
_cell_measurement_reflns_used    5015
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.94
_cell_measurement_theta_min      2.18
_cell_volume                     1385.1(3)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2005)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       \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  0.0445
_diffrn_reflns_av_sigmaI/netI    0.1086
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15984
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.59
_diffrn_reflns_theta_min         1.50
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.177
_exptl_absorpt_correction_T_max  0.825
_exptl_absorpt_correction_T_min  0.719
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             668
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.699
_refine_diff_density_min         -0.847
_refine_ls_abs_structure_details 'Flack (1983), 5621 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.004(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     795
_refine_ls_number_reflns         11832
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0848
_refine_ls_R_factor_gt           0.0544
_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^)+(0.0623P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1142
_refine_ls_wR_factor_ref         0.1309
_reflns_number_gt                8989
_reflns_number_total             11832
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om2178.cif
_cod_data_source_block           I
_cod_database_code               2216708
_cod_database_fobs_code          2216708