Pentanuclear Octacyanotungstate(V)-Based Molecule with a High Spin Ground State S=13/2
Robert Podgajny; Cédric Desplanches; Barbara Sieklucka; Roberta Sessoli; Vincent Villar; Carley Paulsen; Wolfgang Wernsdorfer; Yves Dromzée; Michel Verdaguer; Inorganic Chemistry 41 (2002) 1323–1327; doi:10.1021/ic010679n

data_4317616
_publ_section_title
;
 Pentanuclear Octacyanotungstate(V)-Based Molecule with a High Spin Ground
 State S=13/2
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1323
_journal_page_last               1327
_journal_paper_doi               10.1021/ic010679n
_journal_volume                  41
_journal_year                    2002
_chemical_compound_source        ?
_chemical_formula_moiety         'C76 H31 W2 Mn3 N28 O9'
_chemical_formula_sum            'C76 H31 Mn3 N28 O9 W2'
_chemical_formula_weight         2044
_chemical_name_systematic        ?
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geome
_atom_sites_solution_primary     direct
_audit_creation_date             00-07-21
_audit_creation_method           CRYSTALS
_cell_angle_alpha                90
_cell_angle_beta                 95.21(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   31.161(4)
_cell_length_b                   11.247(4)
_cell_length_c                   24.507(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    22
_cell_measurement_theta_max      15
_cell_measurement_theta_min      14
_cell_volume                     8553(4)
_computing_cell_refinement       'CAD-4 software (Enraf-Nonius, 1989)'
_computing_data_collection       'CAD-4 software (Enraf-Nonius, 1989)'
_computing_data_reduction
;

RC93 (Watkin, D.J., Prout, C.K., Lilley, P.M.deQ. 1994)

;
_computing_molecular_graphics
;

CAMERON (Watkin, Prout & Pearce,  1996)

;
_computing_publication_material
;

CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996)

;
_computing_structure_refinement
;

CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996)

;
_diffrn_ambient_temperature      22
_diffrn_measurement_device       '  Enraf-nonius CAD4 '
_diffrn_measurement_method       2\q/\w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.03
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            11809
_diffrn_reflns_theta_max         28
_diffrn_reflns_theta_min         1.5
_diffrn_standards_decay_%        8.45
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  3600
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    3.22
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.68
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '\y scan'
_exptl_crystal_colour            ' gold '
_exptl_crystal_density_diffrn    1.59
_exptl_crystal_description       ' box '
_exptl_crystal_F_000             3972.15
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         5.99
_refine_diff_density_min         -3.86
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_obs   0.9772
_refine_ls_hydrogen_treatment
;

H atoms placed geometrically after each cycle

;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     535
_refine_ls_number_reflns         7267
_refine_ls_R_factor_obs          0.0509
_refine_ls_shift/esd_max         0.475458
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme
;

Chebychev polynomial (Carruthers & Watkin, 1979)

;
_refine_ls_wR_factor_obs         0.0633
_reflns_limit_h_max              40
_reflns_limit_h_min              -41
_reflns_limit_k_max              14
_reflns_limit_k_min              0
_reflns_limit_l_max              32
_reflns_limit_l_min              0
_reflns_number_observed          7267
_reflns_number_total             10297
_reflns_observed_criterion       >3.00\s(I)
_cod_data_source_file            ic010679n.cif
_cod_data_source_block           CRYSTALS_cif
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'EMPIRICAL' changed to
'empirical' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Direct_Methods' was changed to
'direct'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_cell_volume        8553(3)
_cod_original_sg_symbol_H-M      'C 1 2/c 1 '
_cod_original_formula_sum        ' C76 H31 W2 Mn3 N28 O9 '
_cod_database_code               4317616