Syntheses, structures, and properties of a series of novel high-nuclear 3d-4f clusters with mixed amino acids as ligands: {Ln6Cu24}(Ln = Gd, Tb, Pr and Sm).
Shen, Chao-Jun; Hu, Sheng-Min; Sheng, Tian-Lu; Xue, Zhen-Zhen; Wu, Xin-Tao; Dalton transactions (Cambridge, England : 2003) 44 (2015) 6510–6515; doi:10.1039/c4dt03847a

data_7034052
_publ_section_title
;
 Syntheses, structures, and properties of a series of novel high-nuclear
 3d-4f clusters with mixed amino acids as ligands: {Ln6Cu24}(Ln = Gd, Tb,
 Pr and Sm).
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6510
_journal_page_last               6515
_journal_paper_doi               10.1039/c4dt03847a
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C46 H200 Cl18 Cu24 N18 O177 Pr6'
_chemical_formula_weight         6846.76
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-12-03 deposited with the CCDC.
2015-02-13 downloaded from the CCDC.
;
_cell_angle_alpha                118.791(7)
_cell_angle_beta                 95.852(12)
_cell_angle_gamma                102.806(16)
_cell_formula_units_Z            1
_cell_length_a                   18.793(5)
_cell_length_b                   19.154(6)
_cell_length_c                   19.170(5)
_cell_measurement_reflns_used    10824
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4797
_cell_measurement_theta_min      3.1066
_cell_volume                     5718(3)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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      293(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.945
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\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  0.0542
_diffrn_reflns_av_sigmaI/netI    0.0908
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            35850
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.29
_exptl_absorpt_coefficient_mu    3.755
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4227
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.993
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             3384
_exptl_crystal_size_max          0.3000
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.1500
_refine_diff_density_max         1.876
_refine_diff_density_min         -1.495
_refine_diff_density_rms         0.209
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1128
_refine_ls_number_reflns         19043
_refine_ls_number_restraints     146
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.1208
_refine_ls_R_factor_gt           0.0894
_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^)+(0.1199P)^2^+40.7676P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2239
_refine_ls_wR_factor_ref         0.2568
_reflns_number_gt                13355
_reflns_number_total             19043
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt03847a2.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

 Adding full bibliography for 7034051--7034054.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7034052