3d-Metal derivatives of the [Cu(I)(SO(3))(4)](7-) ion: structure and magnetism.
Abrahams, Brendan F.; Abrahams, Carmel T.; Haywood, Marissa G.; Hudson, Timothy A.; Moubaraki, Boujemaa; Murray, Keith S.; Robson, Richard; Dalton transactions (Cambridge, England : 2003) 41 (2012) 4091–4099; doi:10.1039/c2dt12337a

data_7018707
_publ_section_title
;
 3d-Metal derivatives of the [Cu(I)(SO(3))(4)](7-) ion: structure and
 magnetism.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4091
_journal_page_last               4099
_journal_paper_doi               10.1039/c2dt12337a
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety
'(Cu S4 O12 7-)2, (Fe3 O4 H6 7+), (Fe H12 O6 2+)2, (Na3 H12 O6 3+), (H2 O)'
_chemical_formula_sum            'Cu2 Fe5 H44 Na3 O47 S8'
_chemical_formula_weight         1528.14
_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_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   9.0550(3)
_cell_length_b                   9.0550(3)
_cell_length_c                   29.545(2)
_cell_measurement_reflns_used    6435
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.6
_cell_volume                     2097.93(17)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker area detector'
_diffrn_measurement_method       'phi and omega 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  0.0395
_diffrn_reflns_av_sigmaI/netI    0.0246
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            12889
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.60
_diffrn_standards_decay_%        1.000
_exptl_absorpt_coefficient_mu    3.238
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.722523
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SHELDRICK G. M. SADABS
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.416
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'hexagonal plate'
_exptl_crystal_F_000             1534
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.781
_refine_diff_density_min         -1.281
_refine_diff_density_rms         0.175
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.388
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         1643
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.385
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0619
_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^)+(0.0152P)^2^+25.4812P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1330
_refine_ls_wR_factor_ref         0.1336
_reflns_number_gt                1600
_reflns_number_total             1643
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt12337a.txt
_cod_data_source_block           fe32871m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2097.9(2)
_cod_original_sg_symbol_H-M      P63/m
_cod_original_formula_sum        'H44 Cu2 Fe5 Na3 O47 S8'
_cod_database_code               7018707