Tetrakis(1,10-phenanthrolinium) hexachloridoeuropate(III) chloride
Clegg, William; Harrington, Ross W.; Acta Crystallographica Section E 63 (2007) m1152–m1152; doi:10.1107/S1600536807012329

data_2213056
_publ_section_title
;
 Tetrakis(1,10-phenanthrolinium) hexachloridoeuropate(III) chloride
;
_journal_coeditor_code           WN2129
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1152
_journal_page_last               m1152
_journal_paper_doi               10.1107/S1600536807012329
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '(C12 H9 N2)4 [Eu Cl6] Cl'
_chemical_formula_moiety         '4(C12 H9 N2 +), Cl6 Eu 3-, Cl -'
_chemical_formula_sum            'C48 H36 Cl7 Eu N8'
_chemical_formula_weight         1124.96
_chemical_name_systematic
;
Tetrakis(1,10-phenanthrolinium) hexachloridooeuropate(III) chloride
;
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.197(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.6308(5)
_cell_length_b                   11.2069(3)
_cell_length_c                   24.0726(7)
_cell_measurement_reflns_used    26437
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      29.00
_cell_measurement_theta_min      2.20
_cell_volume                     4434.6(2)
_computing_cell_refinement       'SAINT (Bruker 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXTL
_computing_publication_material
'SHELXTL, PLATON (Spek, 2003) and local programs'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2001)'
_diffrn_ambient_temperature      160(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART 1K CCD'
_diffrn_measurement_method       'thin-slice \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_av_sigmaI/netI    0.0415
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            31682
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.79
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.883
_exptl_absorpt_correction_T_max  0.650
_exptl_absorpt_correction_T_min  0.530
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.685
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2248
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.863
_refine_diff_density_min         -1.823
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.303
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     589
_refine_ls_number_reflns         7803
_refine_ls_number_restraints     162
_refine_ls_restrained_S_all      1.291
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0527
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0056P)^2^+19.2232P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0895
_refine_ls_wR_factor_ref         0.0920
_reflns_number_gt                6822
_reflns_number_total             7803
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wn2129.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2213056
_cod_database_fobs_code          2213056