Steric and electronic control of the spin state in three-fold symmetric, four-coordinate iron(II) complexes.
Lin, Hsiu-Jung; Siretanu, Diana; Dickie, Diane A.; Subedi, Deepak; Scepaniak, Jeremiah J.; Mitcov, Dmitri; Clérac, Rodolphe; Smith, Jeremy M.; Journal of the American Chemical Society 136 (2014) 13326–13332; doi:10.1021/ja506425a

data_4122610
_publ_section_title
;
 Steric and electronic control of the spin state in three-fold symmetric,
 four-coordinate iron(II) complexes.
;
_journal_issue                   38
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13326
_journal_page_last               13332
_journal_paper_doi               10.1021/ja506425a
_journal_volume                  136
_journal_year                    2014
_chemical_formula_sum            'C65.5 H62 B F9 Fe N7 P'
_chemical_formula_weight         1215.85
_chemical_name_common            DSA40
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           'APEX2 v2014.5-0'
_cell_angle_alpha                90
_cell_angle_beta                 90.4530(14)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.4029(6)
_cell_length_b                   13.1509(4)
_cell_length_c                   41.0430(11)
_cell_measurement_reflns_used    9924
_cell_measurement_temperature    150.(2)
_cell_measurement_theta_max      29.5941
_cell_measurement_theta_min      2.6812
_cell_volume                     12091.6(6)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'direct methods'
_diffrn_ambient_temperature      150.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_unetI/netI     0.0163
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       57
_diffrn_reflns_limit_l_min       -57
_diffrn_reflns_number            138214
_diffrn_reflns_theta_full        29.63
_diffrn_reflns_theta_max         29.63
_diffrn_reflns_theta_min         1.80
_diffrn_source                   'fine-focus tube'
_exptl_absorpt_coefficient_mu    0.351
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.58
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/2 (Bruker AXS Inc.)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cut
_exptl_crystal_F_000             5048
_exptl_crystal_size_max          0.414
_exptl_crystal_size_mid          0.391
_exptl_crystal_size_min          0.207
_refine_diff_density_max         1.414
_refine_diff_density_min         -0.602
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     766
_refine_ls_number_reflns         17004
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0472
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0556P)^2^+17.1484P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1200
_refine_ls_wR_factor_ref         0.1275
_reflns_number_gt                14385
_reflns_number_total             17004
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja506425a_si_002.cif
_cod_data_source_block           PCF3Ph
_cod_depositor_comments
'Adding full bibliography for 4122605--4122610.cif.'
_cod_original_formula_sum        'C65.50 H62 B F9 Fe N7 P'
_cod_database_code               4122610
_shelx_res_checksum              74888
_shelx_hkl_checksum              79293