Control of the spin state by charge and ligand substitution: two-step spin crossover behaviour in a novel neutral iron(ii) complex.
Seredyuk, Maksym; Znovjyak, Kateryna O.; Kusz, Joachim; Nowak, Maria; Muñoz, M Carmen; Real, Jose Antonio; Dalton transactions (Cambridge, England : 2003) 43 (2014) 16387–16394; doi:10.1039/c4dt01885k

data_7032076
_publ_section_title
;
 Control of the spin state by charge and ligand substitution: two-step
 spin crossover behaviour in a novel neutral iron(ii) complex.
;
_journal_issue                   43
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16387
_journal_page_last               16394
_journal_paper_doi               10.1039/c4dt01885k
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C40 H28 B2 F8 Fe N8'
_chemical_formula_sum            'C40 H28 B2 F8 Fe N8'
_chemical_formula_weight         850.17
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.3040(9)
_cell_length_b                   11.3617(6)
_cell_length_c                   19.0159(10)
_cell_measurement_reflns_used    100
_cell_measurement_temperature    120(1)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      12
_cell_volume                     3738.6(3)
_computing_cell_refinement       'HKL DENZO'
_computing_data_collection       COLLECT
_computing_data_reduction        'HKL DENZO and SCALEPACK'
_computing_molecular_graphics    CrystalMaker
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_computing_structure_solution    SHELXS-97
_diffrn_ambient_temperature      120(1)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.869
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_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  0.0805
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_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
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_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            13003
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_diffrn_reflns_theta_max         29.05
_diffrn_reflns_theta_min         3.15
_exptl_absorpt_coefficient_mu    0.487
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_exptl_absorpt_correction_T_min  0.9714
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_exptl_absorpt_process_details   'Empirical absorption correction:XABS2'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
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_refine_diff_density_min         -0.655
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4348
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.1354
_refine_ls_R_factor_gt           0.0870
_refine_ls_shift/su_max          0.039
_refine_ls_shift/su_mean         0.015
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1340P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1937
_refine_ls_wR_factor_ref         0.2410
_reflns_number_gt                2053
_reflns_number_total             4348
_reflns_threshold_expression     >2sigma(I)
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_cod_depositor_comments
'Adding full bibliography for 7032074--7032079.cif.'
_cod_original_sg_symbol_H-M      Pbcn
_cod_database_code               7032076