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_4341328
_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            'C144 H120 Cl2 Eu6 Li4 O20 Si12'
_chemical_formula_weight         3517.90
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                85.008(4)
_cell_angle_beta                 86.407(4)
_cell_angle_gamma                74.361(4)
_cell_formula_units_Z            1
_cell_length_a                   14.3252(8)
_cell_length_b                   16.9100(8)
_cell_length_c                   17.9276(8)
_cell_measurement_reflns_used    1873
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      41.7834
_cell_measurement_theta_min      3.2073
_cell_volume                     4162.6(4)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_molecular_graphics    'BRUKER XP'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.3543
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Xcalibur, Atlas, Nova'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Nova (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0901
_diffrn_reflns_av_sigmaI/netI    0.0858
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            76801
_diffrn_reflns_theta_full        77.17
_diffrn_reflns_theta_max         77.17
_diffrn_reflns_theta_min         3.21
_exptl_absorpt_coefficient_mu    17.471
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56787
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1736
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.974
_refine_diff_density_min         -1.127
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.839
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     847
_refine_ls_number_reflns         17244
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.840
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0417
_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^)+(0.0477P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0890
_refine_ls_wR_factor_ref         0.0971
_reflns_number_gt                10421
_reflns_number_total             17244
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic501837x_si_002.cif
_cod_data_source_block           magd18
_cod_depositor_comments
;Adding full bibliography for 4341323--4341328.cif.

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multi-scan'' was replaced
with the value 'multi-scan' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_cell_volume        4162.7(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4341328