Reductive Transformations of a Pyrazolate-Based Bioinspired Diiron-Dinitrosyl Complex.
Kindermann, Nicole; Schober, Anne; Demeshko, Serhiy; Lehnert, Nicolai; Meyer, Franc; Inorganic chemistry 55 (2016) 11538–11550; doi:10.1021/acs.inorgchem.6b02080

data_4349189
_publ_section_title
;
 Reductive Transformations of a Pyrazolate-Based Bioinspired
 Diiron-Dinitrosyl Complex.
;
_journal_issue                   21
_journal_name_full               'Inorganic chemistry'
_journal_page_first              11538
_journal_page_last               11550
_journal_paper_doi               10.1021/acs.inorgchem.6b02080
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C21 H41 Fe2 N12 O4 +, Cl O4 -'
_chemical_formula_sum            'C21 H41 Cl Fe2 N12 O8'
_chemical_formula_weight         736.81
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 103.89(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.024(3)
_cell_length_b                   9.1413(18)
_cell_length_c                   13.691(3)
_cell_measurement_reflns_used    15744
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      26.066
_cell_measurement_theta_min      1.611
_cell_volume                     1582.3(6)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
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_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       \w
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_diffrn_reflns_av_unetI/netI     0.0803
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_diffrn_reflns_limit_h_max       16
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_exptl_absorpt_process_details   'X-RED (Stoe & Cie, 2002)'
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_exptl_crystal_size_min          0.100
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_refine_ls_number_reflns         15744
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_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.1172
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_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0900P)^2^+17.4882P] where P=(Fo^2^+2Fc^2^)/3'
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_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           3a'-nk462
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_shelx_estimated_absorpt_t_min   0.784
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_shelx_res_checksum              14171
_shelx_hkl_checksum              2008