Crystal structure of di-μ-benzato-κ^4^<i>O</i>:<i>O</i>'-bis[aqua(benzato-κ<i>O</i>)(benzato-κ^2^<i>O</i>,<i>O</i>')(2,2':6',2''-terpyridine-κ^3^<i>N</i>,<i>N</i>',<i>N</i>'')europium(III)]–benzoic acid (1/2)
White, Frankie; Sykora, Richard E.; Acta Crystallographica Section E 70 (2014) m328–m329; doi:10.1107/S1600536814018182

data_2239899
_publ_section_title
;
 Crystal structure of
 di-\m-benzato-\k^4^<i>O</i>:<i>O</i>'-bis[aqua(benzato-\k<i>O</i>)(benzato-\k^2^<i>O</i>,<i>O</i>')(2,2':6',2''-terpyridine-\k^3^<i>N</i>,<i>N</i>',<i>N</i>'')europium(III)]--benzoic
 acid (1/2)
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m328
_journal_page_last               m329
_journal_paper_doi               10.1107/S1600536814018182
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac
'[Eu2 (C7 H5 O2)6 (C15 H11 N3)2 (H2 O)2], 2C7 H6 O2'
_chemical_formula_moiety         'C72 H56 Eu2 N6 O14, 2(C7 H6 O2)'
_chemical_formula_sum            'C86 H68 Eu2 N6 O18'
_chemical_formula_weight         1777.38
_chemical_name_systematic
'Di-\m-benzato-\k^4^<i>O</i>:<i>O</i>'-bis[aqua(benzato-\k<i>O</i>)(benzato-\k^2^<i>O</i>,<i>O</i>')(2,2':6',2''-terpyridine-\k^3^<i>N</i>,<i>N</i>',<i>N</i>'')europium(III)]--benzoic acid (1/2)'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
Olex2 1.2
(compiled 2014.06.27 svn.r2953 for OlexSys, GUI svn.r4855)
;
_cell_angle_alpha                102.568(4)
_cell_angle_beta                 111.400(5)
_cell_angle_gamma                108.583(5)
_cell_formula_units_Z            1
_cell_length_a                   11.8435(5)
_cell_length_b                   13.9470(7)
_cell_length_c                   14.0090(7)
_cell_measurement_reflns_used    5349
_cell_measurement_temperature    180
_cell_measurement_theta_max      26.4260
_cell_measurement_theta_min      3.3250
_cell_volume                     1890.4(2)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2014)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2014)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2014)'
_computing_molecular_graphics    '<i>OLEX2</i> (Dolomanov <i>et al.</i>, 2009)'
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>, 2009) and <i>publCIF</i>
(Westrip, 2010)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      180
_diffrn_detector_area_resol_mean 16.0514
_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  0.0365
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12682
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    1.721
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98783
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2014)
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.052
_exptl_crystal_size_mid          0.043
_exptl_crystal_size_min          0.034
_refine_diff_density_max         0.633
_refine_diff_density_min         -0.531
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     507
_refine_ls_number_reflns         6921
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0390
_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^)+(0.0205P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0653
_refine_ls_wR_factor_ref         0.0700
_reflns_number_gt                5919
_reflns_number_total             6921
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pj2014sup1.cf
_cod_data_source_block           I
_cod_original_cell_volume        1890.40(16)
_cod_database_code               2239899
_cod_database_fobs_code          2239899