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_7042285
_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            'C58 H60 Fe2 N6 O12'
_chemical_formula_weight         1144.82
_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
;
2016-06-27 deposited with the CCDC.
2017-02-27 downloaded from the CCDC.
;
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_cell_angle_beta                 106.228(2)
_cell_angle_gamma                90.580(2)
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_cell_length_b                   11.1242(13)
_cell_length_c                   11.8534(14)
_cell_measurement_reflns_used    4350
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      28.39
_cell_measurement_theta_min      2.24
_cell_volume                     1374.7(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
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_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      123(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0267
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_Laue_measured_fraction_full 0.995
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_diffrn_reflns_limit_h_min       -13
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_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
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_diffrn_reflns_number            7736
_diffrn_reflns_point_group_measured_fraction_full 0.995
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_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
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_exptl_absorpt_coefficient_mu    0.596
_exptl_absorpt_correction_T_max  0.942
_exptl_absorpt_correction_T_min  0.888
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
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_exptl_crystal_description       block
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_exptl_crystal_size_max          0.200
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_refine_diff_density_rms         0.074
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         4818
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0413
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0624P)^2^+1.4573P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1166
_refine_ls_wR_factor_ref         0.1202
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4342
_reflns_number_total             4818
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt00110j2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7042284--7042286.cif.'
_cod_database_code               7042285
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.890
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_shelx_res_checksum              22915