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_4349188
_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
'C28 H46 Fe2 N10 O4 2+, 2(C24 H20 B -), 0.5(C3 H5 N)'
_chemical_formula_sum            'C77.5 H88.5 B2 Fe2 N10.5 O4'
_chemical_formula_weight         1364.40
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                100.83(3)
_cell_angle_beta                 90.48(3)
_cell_angle_gamma                104.63(3)
_cell_formula_units_Z            4
_cell_length_a                   12.585(3)
_cell_length_b                   23.041(5)
_cell_length_c                   25.469(5)
_cell_measurement_reflns_used    69839
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      25.670
_cell_measurement_theta_min      1.353
_cell_volume                     7006(3)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2002)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2012)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0931
_diffrn_reflns_av_unetI/netI     0.1403
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
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_diffrn_reflns_limit_l_min       -30
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_diffrn_reflns_point_group_measured_fraction_full 1.000
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_diffrn_reflns_theta_max         25.670
_diffrn_reflns_theta_min         1.353
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.472
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_exptl_absorpt_correction_T_min  0.8262
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-RED (Stoe & Cie, 2002)'
_exptl_crystal_colour            brown
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_exptl_crystal_description       block
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_refine_diff_density_min         -0.430
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1775
_refine_ls_number_reflns         26353
_refine_ls_number_restraints     75
_refine_ls_restrained_S_all      0.930
_refine_ls_R_factor_all          0.1388
_refine_ls_R_factor_gt           0.0648
_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^)+(0.0313P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_Friedel_coverage         0.000
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_reflns_number_total             26353
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b02080_si_002.cif
_cod_data_source_block           2b-nk392
_cod_original_cell_volume        7007(3)
_cod_original_formula_sum        'C77.50 H88.50 B2 Fe2 N10.50 O4'
_cod_database_code               4349188
_shelx_shelxl_version_number     2014/7
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_shelx_estimated_absorpt_t_max   0.937
_shelx_res_checksum              3048
_shelx_hkl_checksum              3296