Synthesis, Structure, and Magnetic Electrochemical Properties of a Family of Tungstoarsenates Containing Just Co(II) Centers or Both Co(II) and Fe(III) Centers.
Ayingone Mezui, Charyle S.; de Oliveira, Pedro; Teillout, Anne-Lucie; Marrot, Jérôme; Berthet, Patrick; Lebrini, Mounim; Mbomekallé, Israël M; Inorganic chemistry 56 (2017) 1999–2012; doi:10.1021/acs.inorgchem.6b02593

data_4345355
_publ_section_title
;
 Synthesis, Structure, and Magnetic Electrochemical Properties of a Family
 of Tungstoarsenates Containing Just Co(II) Centers or Both Co(II) and
 Fe(III) Centers.
;
_journal_issue                   4
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1999
_journal_page_last               2012
_journal_paper_doi               10.1021/acs.inorgchem.6b02593
_journal_volume                  56
_journal_year                    2017
_chemical_formula_sum            'As4 Co4 Na16 O169 W30'
_chemical_formula_weight         9122.74
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                89.906(3)
_cell_angle_beta                 78.356(2)
_cell_angle_gamma                61.451(2)
_cell_formula_units_Z            1
_cell_length_a                   13.6137(7)
_cell_length_b                   13.8836(8)
_cell_length_c                   22.9276(13)
_cell_measurement_reflns_used    9559
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      30.00
_cell_measurement_theta_min      2.34
_cell_volume                     3705.5(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            177734
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.028
_diffrn_reflns_theta_min         0.912
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    24.673
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, V2008/1)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    4.088
_exptl_crystal_description       platelet
_exptl_crystal_F_000             3988
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.020
_exptl_transmission_factor_max   0.638
_exptl_transmission_factor_min   0.051
_refine_diff_density_max         5.746
_refine_diff_density_min         -4.342
_refine_diff_density_rms         0.673
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1012
_refine_ls_number_reflns         21580
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0432
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0956P)^2^+37.1972P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1358
_refine_ls_wR_factor_ref         0.1402
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19340
_reflns_number_total             21580
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b02593_si_002.cif
_cod_data_source_block           s569
_cod_database_code               4345355
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.051
_shelx_estimated_absorpt_t_max   0.638
_exptl_absorpt_special_details   'Blessing, Acta Cryst. (1995) A51, 33-38'
_shelx_res_checksum              87036
_shelx_hkl_checksum              53358