Ferrate(ii) complexes with redox-active formazanate ligands.
Milocco, Francesca; Demeshko, Serhiy; Meyer, Franc; Otten, Edwin; Dalton transactions (Cambridge, England : 2003) 47 (2018) 8817–8823; doi:10.1039/c8dt01597j

data_7046670
_publ_section_title
;
 Ferrate(ii) complexes with redox-active formazanate ligands.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8817
_journal_page_last               8823
_journal_paper_doi               10.1039/c8dt01597j
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C68 H77 Br Fe N8 O8'
_chemical_formula_weight         1270.13
_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-2018/1
_audit_update_record
;
2018-04-05 deposited with the CCDC.
2018-06-13 downloaded from the CCDC.
;
_cell_angle_alpha                87.411(3)
_cell_angle_beta                 86.537(3)
_cell_angle_gamma                77.464(3)
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_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.38
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_cell_volume                     3175.9(4)
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0423
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
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_diffrn_reflns_number            86747
_diffrn_reflns_point_group_measured_fraction_full 0.997
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.680
_diffrn_reflns_theta_min         2.878
_exptl_absorpt_coefficient_mu    0.928
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6792
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1332
_exptl_crystal_size_max          0.220
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         12053
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0403
_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^)+(0.0125P)^2^+7.4846P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0895
_refine_ls_wR_factor_ref         0.0926
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10625
_reflns_number_total             12053
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt01597j2.cif
_cod_data_source_block           mo_molan509_0m_a
_cod_depositor_comments
'Adding full bibliography for 7046668--7046670.cif.'
_cod_database_code               7046670
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.822
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_shelx_res_checksum              6471