Pyrazolylborates and Their Importance in Tuning Single-Molecule Magnet Properties of {FeIII2NiII} Complexes
Yuan-Zhu Zhang; Uma P. Mallik; Nigam P. Rath; Rodolphe Clérac; Stephen M. Holmes; Inorganic Chemistry 50 (2011) 10537–10539; doi:10.1021/ic2017825

data_4326758
_publ_section_title
;
 Pyrazolylborates and Their Importance in Tuning Single-Molecule Magnet
 Properties of {FeIII2NiII} Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10537
_journal_page_last               10539
_journal_paper_doi               10.1021/ic2017825
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C49 H68 B Fe N10 O3'
_chemical_formula_weight         911.79
_chemical_name_common            Mono-Fe
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
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_cell_length_b                   11.8157(7)
_cell_length_c                   39.039(2)
_cell_measurement_reflns_used    9748
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.36
_cell_measurement_theta_min      2.22
_cell_volume                     9499.4(10)
_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-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '/f and /w 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  0.0404
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_diffrn_reflns_limit_h_max       25
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_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            96431
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.74
_diffrn_reflns_theta_min         1.98
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.370
_exptl_absorpt_correction_T_max  0.9435
_exptl_absorpt_correction_T_min  0.8479
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sadabs v2008/1'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_meas      0
_exptl_crystal_description       rhombic
_exptl_crystal_F_000             3896
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_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.905
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_refine_diff_density_rms         0.080
_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     670
_refine_ls_number_reflns         9882
_refine_ls_number_restraints     34
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0647
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0886P)^2^+37.5030P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1714
_refine_ls_wR_factor_ref         0.1827
_reflns_number_gt                8289
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2017825_si_002_1.cif
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_cod_original_cell_volume        9499.3(11)
_cod_database_code               4326758