Spin-State Patterning in an Iron(II) Tripodal Spin-Crossover Complex.
Li, Li; Neville, Suzanne M.; Craze, Alexander R.; Clegg, Jack K.; Sciortino, Natasha F.; Arachchige, Kasun S Athukorala; Mustonen, Outi; Marjo, Christopher E.; McRae, Christopher R.; Kepert, Cameron J.; Lindoy, Leonard F.; Aldrich-Wright, Janice R; Li, Feng; ACS omega 2 (2017) 3349–3353; doi:10.1021/acsomega.7b00630

data_4516889
_publ_section_title
;
 Spin-State Patterning in an Iron(II) Tripodal Spin-Crossover Complex.
;
_journal_issue                   7
_journal_name_full               'ACS omega'
_journal_page_first              3349
_journal_page_last               3353
_journal_paper_doi               10.1021/acsomega.7b00630
_journal_volume                  2
_journal_year                    2017
_chemical_formula_moiety         'C18 H21 Fe N7 S3, 2(B F4)'
_chemical_formula_sum            'C18 H21 B2 F8 Fe N7 S3'
_chemical_formula_weight         661.07
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 103.46(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.018(2)
_cell_length_b                   17.578(4)
_cell_length_c                   12.558(3)
_cell_measurement_reflns_used    1.742
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      38464
_cell_measurement_theta_min      27.106
_cell_volume                     2580.0(10)
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_computing_data_collection       'BlueIce (McPhillips, et al., 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
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'ORTEP-3 (Farrugia, 1997), WINGX-32 (Farrugia, 1999)'
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_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'ADSC Quantum 210r Detector'
_diffrn_measurement_method       '\p  scans'
_diffrn_radiation_type
'silicon double crystal monochromated synchrotron'
_diffrn_radiation_wavelength     0.7108
_diffrn_reflns_av_R_equivalents  0.1136
_diffrn_reflns_av_unetI/netI     0.0670
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            38464
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         27.106
_diffrn_reflns_theta_min         1.742
_diffrn_source                   'Australian Synchrotron MX1'
_exptl_absorpt_coefficient_mu    0.910
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.702
_exptl_crystal_description       prism
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.672
_refine_diff_density_min         -0.897
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         5659
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0598
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0678P)^2^+6.5863P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1535
_refine_ls_wR_factor_ref         0.1547
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5416
_reflns_number_total             5659
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao7b00630_si_001.cif
_cod_data_source_block           LL82LT
_cod_original_cell_volume        2580.1(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4516889
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              47338
_shelx_hkl_checksum              22978