Redox behaviour of ([fc(NP<sup>i</sup>Pr<sub>2</sub>)<sub>2</sub>]Fe)<sub>2</sub>, formation of an iron-iron bond and cleavage of azobenzene.
Pick, Fraser S.; Leznoff, Daniel B.; Fryzuk, Michael D.; Dalton transactions (Cambridge, England : 2003) 47 (2018) 10925–10931; doi:10.1039/c8dt00828k

data_7046854
_publ_section_title
;
 Redox behaviour of
 ([fc(NP<sup>i</sup>Pr<sub>2</sub>)<sub>2</sub>]Fe)<sub>2</sub>, formation
 of an iron-iron bond and cleavage of azobenzene.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10925
_journal_page_last               10931
_journal_paper_doi               10.1039/c8dt00828k
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C34 H46 Fe2 N4 P2'
_chemical_formula_sum            'C34 H46 Fe2 N4 P2'
_chemical_formula_weight         684.38
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_date             2016-07-02
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2018-02-05 deposited with the CCDC.
2018-06-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.0140(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.6777(7)
_cell_length_b                   13.5134(6)
_cell_length_c                   17.7979(8)
_cell_measurement_reflns_used    9969
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.495
_cell_measurement_theta_min      2.295
_cell_volume                     3281.6(3)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_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  0.0297
_diffrn_reflns_av_unetI/netI     0.0283
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            30760
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.503
_diffrn_reflns_theta_min         1.818
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.011
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6760
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0427 before and 0.0381 after correction.
The Ratio of minimum to maximum transmission is 0.9067.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_description       Cube
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.421
_refine_diff_density_min         -0.236
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     563
_refine_ls_number_reflns         7523
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0279
_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^)+(0.0311P)^2^+1.7593P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0638
_refine_ls_wR_factor_ref         0.0675
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6415
_reflns_number_total             7523
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt00828k2.cif
_cod_data_source_block           mf1230
_cod_depositor_comments
;
Adding full bibliography for 7046853--7046855.cif.

2025-03-29
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_moiety     '2(C34 H46 Fe2 N4 P2)'
_cod_original_formula_sum        'C68 H92 Fe4 N8 P4'
_cod_original_formula_units_Z    2
_cod_original_formula_weight     1368.77
_cod_database_code               7046854
_shelxl_version_number           2014-3
_shelx_estimated_absorpt_t_max   0.923
_shelx_estimated_absorpt_t_min   0.888
_olex2_refinement_description
;
;
_shelx_res_checksum              27669
_olex2_submission_special_instructions 'No special instructions were received'