Effect of the counter-anion on the spin-transition properties of a family of Fe(ii) tetrazole complexes, [Fe(i4tz)6]X2 (X = ClO4(-), PF6(-), SbF6(-), BF4(-)).
Tafili-Kryeziu, Myrvete; Weil, Matthias; Muranaka, Takahiro; Bousseksou, Azzedine; Hasegawa, Miki; Jun, Akimitsu; Linert, Wolfgang; Dalton transactions (Cambridge, England : 2003) 42 (2013) 15796–15804; doi:10.1039/c3dt52339j

data_7023810
_publ_section_title
;
 Effect of the counter-anion on the spin-transition properties of a family
 of Fe(ii) tetrazole complexes, [Fe(i4tz)6]X2 (X = ClO4(-), PF6(-),
 SbF6(-), BF4(-)).
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15796
_journal_page_last               15804
_journal_paper_doi               10.1039/c3dt52339j
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C30 H60 Fe N24, 2(F6 Sb)'
_chemical_formula_sum            'C30 H60 F12 Fe N24 Sb2'
_chemical_formula_weight         1284.37
_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                100.885(2)
_cell_angle_beta                 95.591(2)
_cell_angle_gamma                117.396(2)
_cell_formula_units_Z            1
_cell_length_a                   10.9904(6)
_cell_length_b                   11.1561(6)
_cell_length_c                   13.2378(8)
_cell_measurement_reflns_used    9894
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      24.391
_cell_measurement_theta_min      2.304
_cell_volume                     1383.14(14)
_computing_cell_refinement       'SAINT (Bruker, 2012)'
_computing_data_collection       'APEX2 (Bruker, 2012)'
_computing_data_reduction        'SAINT (Bruker, 2012)'
_computing_molecular_graphics    'MERCURY (Macrae et al. 2006)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\w- and \f-scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_av_unetI/netI     0.0528
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            28463
_diffrn_reflns_theta_full        26.45
_diffrn_reflns_theta_max         26.45
_diffrn_reflns_theta_min         2.13
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.316
_exptl_absorpt_correction_T_max  0.8797
_exptl_absorpt_correction_T_min  0.5591
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS (Bruker, 2012)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             644
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.157
_refine_diff_density_min         -1.214
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         5492
_refine_ls_number_restraints     240
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1031
_refine_ls_R_factor_gt           0.0541
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0717P)^2^+4.7518P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1336
_refine_ls_wR_factor_ref         0.1674
_reflns_number_gt                3476
_reflns_number_total             5492
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt52339j.txt
_cod_data_source_block           CCDC935190_new
_cod_original_cell_volume        1383.14(13)
_cod_database_code               7023810