Cubane variations: syntheses, structures, and magnetic property analyses of lanthanide(III)-copper(II) architectures with controlled nuclearities.
Aronica, Christophe; Chastanet, Guillaume; Pilet, Guillaume; Le Guennic, Boris; Robert, Vincent; Wernsdorfer, Wolfgang; Luneau, Dominique; Inorganic chemistry 46 (2007) 6108–6119; doi:10.1021/ic700645q

data_4339108
_publ_section_title
;
 Cubane variations: syntheses, structures, and magnetic property analyses
 of lanthanide(III)-copper(II) architectures with controlled nuclearities.
;
_journal_issue                   15
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6108
_journal_page_last               6119
_journal_paper_doi               10.1021/ic700645q
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C28 H32 Cu4 F12 N4 O8'
_chemical_formula_sum            'C28 H32 Cu4 F12 N4 O8'
_chemical_formula_weight         1034.74
_space_group_IT_number           14
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_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             06-02-14
_audit_creation_method           CRYSTALS_ver_12.82
_cell_angle_alpha                90
_cell_angle_beta                 96.785(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.8390(4)
_cell_length_b                   12.2627(4)
_cell_length_c                   22.6302(5)
_cell_measurement_reflns_used    7153
_cell_measurement_temperature    290
_cell_measurement_theta_max      28
_cell_measurement_theta_min      0
_cell_volume                     3813.53(19)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT. Nonius (1997-2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      290
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_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
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_diffrn_reflns_limit_h_min       -18
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_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
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_diffrn_reflns_theta_full        25.440
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_diffrn_reflns_theta_min         1.482
_diffrn_standards_number         0
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_exptl_absorpt_correction_T_min  0.4016
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
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_exptl_crystal_size_mid          0.40
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_refine_diff_density_min         -0.55
_refine_ls_extinction_method     None
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_refine_ls_number_restraints     12
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_refine_ls_shift/su_max          0.002789
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
A~i~ are:
0.665 0.317 0.409
;
_refine_ls_weighting_scheme      calc
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_reflns_limit_h_max              18
_reflns_limit_h_min              -18
_reflns_limit_k_max              16
_reflns_limit_k_min              0
_reflns_limit_l_max              29
_reflns_limit_l_min              0
_reflns_number_gt                3959
_reflns_number_total             8680
_reflns_threshold_expression     I>3.00u(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_scale          0.1604(4)
_oxford_structure_analysis_title 'import in P 21/c'
_cod_data_source_file            ic700645q.cif
_cod_data_source_block           CRYSTALS_cif_3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        3813.5(2)
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_database_code               4339108