Spin-State Ordering in Hydroxo-Bridged Diiron(III)bisporphyrin Complexes.
Sainna, Mala A.; Sil, Debangsu; Sahoo, Dipankar; Martin, Bodo; Rath, Sankar Prasad; Comba, Peter; de Visser, Sam P.; Inorganic chemistry 54 (2015) 1919–1930; doi:10.1021/ic502803b

data_4342262
_publ_section_title
;
 Spin-State Ordering in Hydroxo-Bridged Diiron(III)bisporphyrin Complexes.
;
_journal_issue                   4
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1919
_journal_page_last               1930
_journal_paper_doi               10.1021/ic502803b
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C86 H101 F6 Fe2 N8 O Sb'
_chemical_formula_weight         1610.19
_chemical_name_systematic
;
 ?
;
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 106.574(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.910(2)
_cell_length_b                   27.835(4)
_cell_length_c                   19.579(3)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.0
_cell_measurement_theta_min      2.5
_cell_volume                     7788.1(19)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  SHELXS-97
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1061
_diffrn_reflns_av_unetI/netI     0.1220
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            43224
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         2.043
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.778
_exptl_absorpt_correction_T_max  0.911
_exptl_absorpt_correction_T_min  0.869
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.05 (Sheldrick, 2002)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_description       block
_exptl_crystal_F_000             3352
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.984
_refine_diff_density_min         -0.799
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     960
_refine_ls_number_reflns         15212
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1521
_refine_ls_R_factor_gt           0.0774
_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^)+(0.0924P)^2^+3.8413P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1743
_refine_ls_wR_factor_ref         0.2230
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7897
_reflns_number_total             15212
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic502803b_si_002.cif
_cod_data_source_block           26octa
_cod_depositor_comments          'Adding full bibliography for 4342262.cif.'
_cod_original_cell_volume        7788(2)
_cod_database_code               4342262
_shelx_estimated_absorpt_t_min   0.860
_shelx_estimated_absorpt_t_max   0.912
_shelxl_version_number           2014-3
_shelx_res_checksum              13655
_shelx_hkl_checksum              34323