Modulation of FeII spin crossover effect in the pentadecanuclear {Fe9[M(CN)8]6} (M = Re, W) clusters by facial coordination of tridentate polyamine ligand
Chorazy, Szymon; Jan Stanek, Jan; Kobylarczyk, Jedrzej; Ohkoshi, Shin-ichi; Sieklucka, Barbara; Podgajny, Robert; Dalton Trans.  (2017) –; doi:10.1039/C7DT01416C

data_7042934
_publ_section_title
;
 Modulation of FeII spin crossover effect in the pentadecanuclear
 {Fe9[M(CN)8]6} (M = Re, W) clusters by facial coordination of tridentate
 polyamine ligand
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT01416C
_journal_year                    2017
_chemical_formula_moiety         'C134 H168 Fe9 N72 O14 W6'
_chemical_formula_sum            'C134 H168 Fe9 N72 O14 W6'
_chemical_formula_weight         4617.14
_chemical_properties_physical    ', Air-sensitive,Moisture-sensitive'
_space_group_IT_number           2
_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             2017-05-04T19:10:29-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2017-05-05 deposited with the CCDC.
2017-05-09 downloaded from the CCDC.
;
_cell_angle_alpha                86.401(6)
_cell_angle_beta                 81.268(6)
_cell_angle_gamma                86.248(6)
_cell_formula_units_Z            2
_cell_length_a                   17.4977(4)
_cell_length_b                   17.5419(4)
_cell_length_c                   29.9576(6)
_cell_measurement_reflns_used    86861
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.477
_cell_measurement_theta_min      3.029
_cell_measurement_wavelength     0.71075
_cell_volume                     9056.2(4)
_computing_data_collection       'RAPID-AUTO (Rigaku, 2009)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_unetI/netI     0.0612
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            86861
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.477
_diffrn_reflns_theta_min         3.029
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.561
_exptl_absorpt_correction_T_max  0.684
_exptl_absorpt_correction_T_min  0.494
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.693
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4532
_exptl_crystal_preparation       ', Magnetic properties'
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.09
_refine_diff_density_max         3.437
_refine_diff_density_min         -1.584
_refine_diff_density_rms         0.198
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.177
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     2067
_refine_ls_number_reflns         40971
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.178
_refine_ls_R_factor_all          0.0961
_refine_ls_R_factor_gt           0.0714
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0410P)^2^+127.0334P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1499
_refine_ls_wR_factor_ref         0.1587
_reflns_Friedel_coverage         0
_reflns_number_gt                32528
_reflns_number_total             40971
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt01416c2.cif
_cod_data_source_block           shelx
_cod_database_code               7042934
_shelx_res_checksum              97174