A heterotrimetallic synthetic approach in versatile functionalization of nanosized {MxCu13‒xW7}3+ and {M1Cu8W6} (M = Co, Ni, Mn, Fe) metal‒cyanide magnetic clusters
Liberka, Michal; Kobylarczyk, Jedrzej; Muziol, Tadeusz M.; Ohkoshi, Shin-ichi; Chorazy, Szymon; Podgajny, Robert; Inorganic Chemistry Frontiers 6 (2019) 3104–; doi:10.1039/C9QI00898E

data_4350095
_publ_section_title
;
 A heterotrimetallic synthetic approach in versatile functionalization of
 nanosized {MxCu13--xW7}3+ and {M1Cu8W6} (M = Co, Ni, Mn, Fe)
 metal--cyanide magnetic clusters
;
_journal_issue                   11
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              3104
_journal_paper_doi               10.1039/C9QI00898E
_journal_volume                  6
_journal_year                    2019
_chemical_formula_moiety         'C138 H168 Co Cu8 N72 O18 W6'
_chemical_formula_sum            'C138 H168 Co Cu8 N72 O18 W6'
_chemical_formula_weight         4793.78
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2019-06-10T23:08:36-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2019-06-30 deposited with the CCDC.	2019-09-04 downloaded from the CCDC.
;
_cell_angle_alpha                96.994(7)
_cell_angle_beta                 104.782(7)
_cell_angle_gamma                109.072(8)
_cell_formula_units_Z            1
_cell_length_a                   17.5625(7)
_cell_length_b                   17.6025(8)
_cell_length_c                   17.9412(7)
_cell_measurement_reflns_used    68489
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      3.001
_cell_measurement_wavelength     0.71075
_cell_volume                     4939.1(5)
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1043
_diffrn_reflns_av_unetI/netI     0.1053
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            68489
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         3.001
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.469
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.3553
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2347
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         5.536
_refine_diff_density_min         -6.024
_refine_diff_density_rms         0.354
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.09
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     1186
_refine_ls_number_reflns         22136
_refine_ls_number_restraints     135
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.1412
_refine_ls_R_factor_gt           0.1099
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1436P)^2^+132.1305P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2699
_refine_ls_wR_factor_ref         0.2901
_reflns_Friedel_coverage         0
_reflns_number_gt                16858
_reflns_number_total             22136
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9qi00898e2.cif
_cod_data_source_block           Co1Cu8W6
_cod_database_code               4350095
_shelx_estimated_absorpt_t_min   0.594
_shelx_estimated_absorpt_t_max   0.716
_shelx_res_checksum              70297
_shelx_hkl_checksum              9207