Tris(thiocyanato-κ<i>N</i>)tris(triphenylphosphine oxide-κ<i>O</i>)europium(III)‒(nitrato-κ^2^<i>O</i>,<i>O</i>')bis(thiocyanato-κ<i>N</i>)tris(triphenylphosphine oxide-κ<i>O</i>)europium(III) (1/1)
Thames, Anthony T.; White, Frankie D.; Pham, Lam N.; Xiang, Kang Rui; Sykora, Richard E.; Acta Crystallographica Section E 68 (2012) m1530–; doi:10.1107/S1600536812047472

data_2237003
_publ_section_title
;
 Tris(thiocyanato-\k<i>N</i>)tris(triphenylphosphine
 oxide-\k<i>O</i>)europium(III)--(nitrato-\k^2^<i>O</i>,<i>O</i>')bis(thiocyanato-\k<i>N</i>)tris(triphenylphosphine
 oxide-\k<i>O</i>)europium(III) (1/1)
;
_journal_coeditor_code           QM2089
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1530
_journal_paper_doi               10.1107/S1600536812047472
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac
'[Eu (N C S)3 (C18 H15 O P)3] [Eu (N C S)2 (N O3) (C18 H15 O P)3]'
_chemical_formula_moiety
'C56 H45 Eu N3 O6 P3 S2, C57 H45 Eu N3 O3 P3 S3'
_chemical_formula_sum            'C113 H90 Eu2 N6 O9 P6 S5'
_chemical_formula_weight         2325.95
_chemical_name_systematic
;
Tris(thiocyanato-\k<i>N</i>)tris(triphenylphosphine
oxide-\k<i>O</i>)europium(III)--
(nitrato-\k^2^<i>O</i>,<i>O</i>')bis(thiocyanato-
\k<i>N</i>)tris(triphenylphosphine
oxide-\k<i>O</i>)europium(III) (1/1)
;
_space_group_crystal_system      trigonal
_space_group_IT_number           146
_space_group_name_Hall           'R 3'
_space_group_name_H-M_alt        'R 3'
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
Olex2 1.1
(compiled 2011.11.01 svn.r2039, GUI svn.r3906)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   20.3249(7)
_cell_length_b                   20.3249(7)
_cell_length_c                   22.3186(6)
_cell_measurement_reflns_used    5442
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      25.0325
_cell_measurement_theta_min      3.1888
_cell_volume                     7984.6(4)
_computing_cell_refinement
;
<i>CrysAlis PRO</i> (Agilent, 2012)
;
_computing_data_collection
;
<i>CrysAlis PRO</i> (Agilent, 2012)
;
_computing_data_reduction
;
<i>CrysAlis PRO</i> (Agilent, 2012)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>, 2009)
;
_computing_publication_material
;
<i>publCIF</i> (Westrip, 2010)
;
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Agilent Xcalibur Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            15970
_diffrn_reflns_theta_full        25.09
_diffrn_reflns_theta_max         25.09
_diffrn_reflns_theta_min         3.20
_exptl_absorpt_coefficient_mu    1.416
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89227
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>CrysAlis PRO</i>; Agilent, 2012)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3534
_exptl_crystal_size_max          0.118
_exptl_crystal_size_mid          0.072
_exptl_crystal_size_min          0.046
_refine_diff_density_max         1.303
_refine_diff_density_min         -0.896
_refine_ls_abs_structure_details 'Flack (1983), 3154 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.045(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         6325
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0424
_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^)+(0.0112P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0595
_refine_ls_wR_factor_ref         0.0653
_reflns_number_gt                5614
_reflns_number_total             6325
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qm2089.cif
_cod_data_source_block           I
_cod_original_cell_volume        7984.7(4)
_cod_database_code               2237003
_cod_database_fobs_code          2237003