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_4349187
_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
'C34 H56 Fe2 N10 O2 2+, 2(C24 H20 B -), 0.5(C3 H5 N)'
_chemical_formula_sum            'C83.5 H98.5 B2 Fe2 N10.5 O2'
_chemical_formula_weight         1414.54
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 95.12(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.485(4)
_cell_length_b                   17.045(3)
_cell_length_c                   21.035(4)
_cell_measurement_reflns_used    41433
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      26.729
_cell_measurement_theta_min      1.527
_cell_volume                     7673(2)
_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 0.998
_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  0.0660
_diffrn_reflns_av_unetI/netI     0.0444
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            41433
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.729
_diffrn_reflns_theta_min         1.527
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.432
_exptl_absorpt_correction_T_max  0.9201
_exptl_absorpt_correction_T_min  0.7266
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-RED (Stoe & Cie, 2002)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_description       block
_exptl_crystal_F_000             3004
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.230
_refine_diff_density_max         0.882
_refine_diff_density_min         -0.424
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     526
_refine_ls_number_reflns         8140
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0747
_refine_ls_R_factor_gt           0.0542
_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^)+(0.0924P)^2^+0.7139P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1393
_refine_ls_wR_factor_ref         0.1481
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6186
_reflns_number_total             8140
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b02080_si_002.cif
_cod_data_source_block           1b-nkp1
_cod_original_cell_volume        7672(3)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C83.50 H98.50 B2 Fe2 N10.50 O2'
_cod_database_code               4349187
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.846
_shelx_estimated_absorpt_t_max   0.907
_shelx_res_checksum              64623
_shelx_hkl_checksum              57084