Solid State Collapse of a High-Spin Square-Planar Fe(II) Complex, Solution Phase Dynamics, and Electronic Structure Characterization of an Fe(II)2 Dimer.
Pascualini, Matias E.; Stoian, Sebastian A.; Ozarowski, Andrew; Abboud, Khalil A.; Veige, Adam S.; Inorganic chemistry 55 (2016) 5191–5200; doi:10.1021/acs.inorgchem.6b00075

data_4347356
_publ_section_title
;
 Solid State Collapse of a High-Spin Square-Planar Fe(II) Complex,
 Solution Phase Dynamics, and Electronic Structure Characterization of an
 Fe(II)2 Dimer.
;
_journal_issue                   11
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5191
_journal_page_last               5200
_journal_paper_doi               10.1021/acs.inorgchem.6b00075
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C32 H36 F12 Fe N O5, 0.5(C6 H6)'
_chemical_formula_sum            'C35 H39 F12 Fe N O5'
_chemical_formula_weight         837.52
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2013-11-06 # Formatted by publCIF

;
_cell_angle_alpha                80.269(1)
_cell_angle_beta                 85.391(1)
_cell_angle_gamma                80.705(1)
_cell_formula_units_Z            2
_cell_length_a                   9.4551(6)
_cell_length_b                   10.5596(7)
_cell_length_c                   18.3639(13)
_cell_measurement_reflns_used    9868
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.0
_cell_volume                     1780.7(2)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2 (Bruker, 2008)'
_computing_data_reduction        'Bruker SAINT (Bruker, 2008)'
_computing_molecular_graphics    'SHELXL-2013 (Sheldrick, 2013)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II DUO'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'Bruker Triumph'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            33833
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         1.127
_exptl_absorpt_coefficient_mu    0.530
_exptl_absorpt_correction_T_max  0.9876
_exptl_absorpt_correction_T_min  0.9185
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'based on measured indexed crystal faces, Bruker SHELXTL  v6.14 (Bruker 2008)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_description       plates
_exptl_crystal_F_000             860
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.101
_exptl_crystal_size_min          0.024
_refine_diff_density_max         0.458
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         8185
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0290
_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^)+(0.0417P)^2^+0.1108P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0737
_refine_ls_wR_factor_ref         0.0760
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6678
_reflns_number_total             8185
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b00075_si_001.cif
_cod_data_source_block           pasc22
_cod_database_code               4347356
_shelx_estimated_absorpt_t_min   0.870
_shelx_estimated_absorpt_t_max   0.987
_shelxl_version_number           2013-3
_shelx_res_checksum              25352
_shelx_hkl_checksum              28880