Dual emission from luminescent nonalanthanide clusters.
Comby, Steve; Scopelliti, Rosario; Imbert, Daniel; Charbonnière, Loïc; Ziessel, Raymond; Bünzli, Jean-Claude G; Inorganic chemistry 45 (2006) 3158–3160; doi:10.1021/ic060080t

data_4350234
_publ_section_title
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 Dual emission from luminescent nonalanthanide clusters.
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_journal_issue                   8
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3158
_journal_page_last               3160
_journal_paper_doi               10.1021/ic060080t
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety
'C176 H164 Eu9 N32 Na6 O58 P16, 52(H2 O), H O'
_chemical_formula_sum            'C176 H269 Eu9 N32 Na6 O111 P16'
_chemical_formula_weight         6610.33
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 91.265(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   29.602(4)
_cell_length_b                   31.335(5)
_cell_length_c                   27.502(3)
_cell_measurement_reflns_used    2729
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      19.6574
_cell_measurement_theta_min      1.2494
_cell_volume                     25504(6)
_computing_cell_refinement       'Oxford Diffraction, CrysAlis RED'
_computing_data_collection       'marresearch, mar345'
_computing_data_reduction        'Oxford Diffraction, CrysAlis RED'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      140(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'mar345 IPDS'
_diffrn_measurement_method
'60 images using phi scan (deltaphi = 3&#x00B0;; exp. time = 180 sec)'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0694
_diffrn_reflns_av_sigmaI/netI    0.0732
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            78415
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.84
_exptl_absorpt_coefficient_mu    2.388
_exptl_absorpt_correction_T_max  0.7170
_exptl_absorpt_correction_T_min  0.6872
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38] 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.722
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             13240
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.28
_refine_diff_density_max         1.872
_refine_diff_density_min         -1.083
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1548
_refine_ls_number_reflns         21712
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.1280
_refine_ls_R_factor_gt           0.0839
_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^)+(0.1646P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2274
_refine_ls_wR_factor_ref         0.2665
_reflns_number_gt                12133
_reflns_number_total             21712
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060080tsi20060116_071320.cif
_cod_data_source_block           scl2
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
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_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4350234