A New Heptanuclear Cobalt(II) Cluster Encapsulated in a Novel Heteropolyoxometalate Topology: Synthesis, Structure, and Magnetic Properties of [Co7(H2O)2(OH)2P2W25O94]16-
Juan M. Clemente-Juan; Eugenio Coronado; Alicia Forment-Aliaga; José R. Galán-Mascarós; Carlos Giménez-Saiz; Carlos J. Gómez-García; Inorganic Chemistry 43 (2004) 2689–2694; doi:10.1021/ic0354872

data_4310874
_publ_contact_author
;
Eugeio Coronado
Instituto de Ciencia Molecular
Dr. Moliner, 50
E-46100-Burjassot
Spain
;
_publ_contact_author_email       eugenio.coronado@uv.es
_publ_contact_author_fax         '+34 963544859'
_publ_contact_author_phone       '+34 963544859'
_publ_section_title
;
 A New Heptanuclear Cobalt(II) Cluster Encapsulated in a Novel
 Heteropolyoxometalate Topology: Synthesis, Structure, and Magnetic
 Properties of [Co7(H2O)2(OH)2P2W25O94]16-
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2689
_journal_page_last               2694
_journal_paper_doi               10.1021/ic0354872
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'Co8 H40 K7 Na7 O115 P2 W25'
_chemical_formula_weight         7444.58
_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
_cell_angle_alpha                68.7830(11)
_cell_angle_beta                 83.7981(12)
_cell_angle_gamma                78.5423(13)
_cell_formula_units_Z            2
_cell_length_a                   12.3403(6)
_cell_length_b                   22.5966(11)
_cell_length_c                   23.2645(12)
_cell_measurement_temperature    293(2)
_cell_volume                     5922.4(5)
_computing_cell_refinement       'Siemens Smart CCD Diffractometer'
_computing_data_collection       'Siemens Smart CCD Diffractometer'
_computing_data_reduction        SAINT
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1983
_diffrn_reflns_av_sigmaI/netI    0.4873
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            71658
_diffrn_reflns_theta_full        30.57
_diffrn_reflns_theta_max         30.57
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    25.659
_exptl_absorpt_correction_T_max  0.6016
_exptl_absorpt_correction_T_min  0.2461
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (1996)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    4.175
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             6532
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         4.934
_refine_diff_density_min         -3.226
_refine_diff_density_rms         0.528
_refine_ls_extinction_coef       0.000122(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.755
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     910
_refine_ls_number_reflns         35662
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.755
_refine_ls_R_factor_all          0.2481
_refine_ls_R_factor_gt           0.0615
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0161P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1156
_refine_ls_wR_factor_ref         0.1476
_reflns_number_gt                10282
_reflns_number_total             35662
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0354872si20031226_073039.cif
_cod_data_source_block           co7
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:
data name '_publ_contact_autor' replaced with '_publ_contact_author'
as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 4998 2017-03-02 13:24:31Z antanas 
;
_cod_original_formula_sum        'H40 Co8 K7 Na7 O115 P2 W25'
_cod_database_code               4310874