Heterometallic europium disiloxanediolates: synthesis, structural diversity, and photoluminescence properties.
Rausch, Janek; Lorenz, Volker; Hrib, Cristian G.; Frettlöh, Vanessa; Adlung, Matthias; Wickleder, Claudia; Hilfert, Liane; Jones, Peter G.; Edelmann, Frank T.; Inorganic chemistry 53 (2014) 11662–11674; doi:10.1021/ic501837x

data_4341325
_publ_section_title
;
 Heterometallic europium disiloxanediolates: synthesis, structural
 diversity, and photoluminescence properties.
;
_journal_issue                   21
_journal_name_full               'Inorganic chemistry'
_journal_page_first              11662
_journal_page_last               11674
_journal_paper_doi               10.1021/ic501837x
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C96 H108 Cl Eu Li4 O15 Si6'
_chemical_formula_weight         1885.53
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.559(3)
_cell_length_b                   20.423(4)
_cell_length_c                   33.688(7)
_cell_measurement_reflns_used    88908
_cell_measurement_temperature    143(2)
_cell_measurement_theta_max      29.46
_cell_measurement_theta_min      1.81
_cell_volume                     10017(4)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    'Bruker SHELXTL v4.5'
_computing_publication_material  'Bruker SHELXTL v4.5'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      143(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_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  0.1164
_diffrn_reflns_av_sigmaI/netI    0.0843
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            110144
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    0.783
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3920
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.874
_refine_diff_density_min         -1.700
_refine_diff_density_rms         0.093
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.124(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1109
_refine_ls_number_reflns         24877
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.0765
_refine_ls_R_factor_gt           0.0586
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0793P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1369
_refine_ls_wR_factor_ref         0.1467
_reflns_number_gt                19395
_reflns_number_total             24877
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic501837x_si_002.cif
_cod_data_source_block           ip208
_cod_depositor_comments
'Adding full bibliography for 4341323--4341328.cif.'
_cod_original_cell_volume        10017(3)
_cod_database_code               4341325