Magnetostructural relationship for μ2-phenoxido bridged ferric dimers.
Yu, Fei; Cao, Zi-Heng; Ge, Jing-Yuan; Sun, Yi-Chen; Ouyang, Zhong-Wen; Zuo, Jing-Lin; Wang, Zhenxing; Kurmoo, Mohamedally; Dalton transactions (Cambridge, England : 2003) 46 (2017) 4317–4324; doi:10.1039/c7dt00110j

data_7042286
_publ_section_title
;
 Magnetostructural relationship for \m2-phenoxido bridged ferric dimers.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4317
_journal_page_last               4324
_journal_paper_doi               10.1039/c7dt00110j
_journal_volume                  46
_journal_year                    2017
_chemical_formula_sum            'C46 H36 Fe2 N6 O6'
_chemical_formula_weight         880.51
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-12-03 deposited with the CCDC.
2017-02-27 downloaded from the CCDC.
;
_cell_angle_alpha                70.342(2)
_cell_angle_beta                 65.258(2)
_cell_angle_gamma                88.550(2)
_cell_formula_units_Z            1
_cell_length_a                   9.7626(7)
_cell_length_b                   10.6307(8)
_cell_length_c                   11.2997(9)
_cell_measurement_reflns_used    4663
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      28.86
_cell_measurement_theta_min      2.82
_cell_volume                     993.80(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_av_unetI/netI     0.0617
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9791
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.897
_diffrn_reflns_theta_min         2.126
_exptl_absorpt_coefficient_mu    0.789
_exptl_absorpt_correction_T_max  0.939
_exptl_absorpt_correction_T_min  0.888
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_description       block
_exptl_crystal_F_000             454
_exptl_crystal_preparation       ', Magnetic properties'
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.622
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         5199
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0430
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0438P)^2^+0.5339P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1006
_refine_ls_wR_factor_ref         0.1072
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4316
_reflns_number_total             5199
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt00110j2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7042284--7042286.cif.'
_cod_database_code               7042286
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.891
_shelx_estimated_absorpt_t_max   0.940
_shelx_res_checksum              24712