A new family of Ln7 clusters with an ideal D3h metal-centered trigonal prismatic geometry, and SMM and photoluminescence behaviors.
Mazarakioti, Eleni C.; Poole, Katye M.; Cunha-Silva, Luis; Christou, George; Stamatatos, Theocharis C.; Dalton transactions (Cambridge, England : 2003) 43 (2014) 11456–11460; doi:10.1039/c4dt00976b

data_7030750
_publ_section_title
;
 A new family of Ln7 clusters with an ideal D3h metal-centered trigonal
 prismatic geometry, and SMM and photoluminescence behaviors.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11456
_journal_page_last               11460
_journal_paper_doi               10.1039/c4dt00976b
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C87 H120 Gd7 N6 O33, 11(C H4 O)'
_chemical_formula_sum            'C98 H164 Gd7 N6 O44'
_chemical_formula_weight         3231.10
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             '07 March 2014'
_audit_creation_method           'SHELXL-97, manual editing plus enCIFer'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
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_cell_length_b                   17.237(2)
_cell_length_c                   25.135(4)
_cell_measurement_reflns_used    9314
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      40.08
_cell_measurement_theta_min      2.50
_cell_volume                     6467.4(15)
_computing_cell_refinement       'APEX2 '
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT+ (Bruker, 1997-2005)'
_computing_molecular_graphics    'SHELXTL '
_computing_publication_material  'SHELXTL '
_computing_structure_refinement  'SHELXTL '
_computing_structure_solution    'SHELXTL (Bruker 2001)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker X8 Kappa CCD APEX II'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0418
_diffrn_reflns_av_sigmaI/netI    0.0187
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            83384
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.66
_exptl_absorpt_coefficient_mu    3.614
_exptl_absorpt_correction_T_max  0.6709
_exptl_absorpt_correction_T_min  0.2992
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS (Sheldrick, 1997)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_density_method    'not measured'
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_exptl_crystal_size_max          0.44
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_platon_squeeze_details
;
;
_refine_diff_density_max         2.045
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_refine_ls_number_reflns         5046
_refine_ls_number_restraints     2
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_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0334
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0197P)^2^+36.1254P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0764
_refine_ls_wR_factor_ref         0.0780
_reflns_number_gt                4545
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt00976b2.cif
_cod_data_source_block           em45
_cod_depositor_comments
'Adding full bibliography for 7030750--7030752.cif.'
_cod_original_cell_volume        6467.6(16)
_cod_database_code               7030750