A bioinspired hetero-binuclear iron-molybdenum complex supported by tridentate sulfur donors and its catalytic activity toward hydrazine disproportionation.
Xu, Xiang; Du, Ronghuan; Sun, Luyang; Yang, Dawei; Wang, Baomin; Qu, Jingping; Dalton transactions (Cambridge, England : 2003) 54 (2025) 14862–14867; doi:10.1039/d5dt01575h

data_1575756
_publ_section_title
;
 A bioinspired hetero-binuclear iron-molybdenum complex supported by
 tridentate sulfur donors and its catalytic activity toward hydrazine
 disproportionation.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14862
_journal_page_last               14867
_journal_paper_doi               10.1039/d5dt01575h
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C24 H38 Cl Fe Mo S3, F6 P'
_chemical_formula_sum            'C24 H38 Cl F6 Fe Mo P S3'
_chemical_formula_weight         754.93
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-11-19
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-12-05 deposited with the CCDC.	2025-09-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.766(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.2296(8)
_cell_length_b                   14.7115(9)
_cell_length_c                   16.6597(11)
_cell_measurement_reflns_used    9797
_cell_measurement_temperature    299.00
_cell_measurement_theta_max      27.20
_cell_measurement_theta_min      2.46
_cell_volume                     2995.9(3)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      299.00
_diffrn_measured_fraction_theta_full 0.999
_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  0.0475
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            50044
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.334
_diffrn_reflns_theta_min         2.166
_diffrn_source_current           50.0
_diffrn_source_power             2.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.306
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5906
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1491 before and 0.0715 after correction.
The Ratio of minimum to maximum transmission is 0.7922.
The \l/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.674
_exptl_crystal_description       block
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.485
_refine_diff_density_min         -1.158
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     440
_refine_ls_number_reflns         6742
_refine_ls_number_restraints     520
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0758
_refine_ls_R_factor_gt           0.0618
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0549P)^2^+15.1861P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1486
_refine_ls_wR_factor_ref         0.1558
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5720
_reflns_number_total             6742
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01575h2.cif
_cod_data_source_block           1_CCDC2
_cod_depositor_comments
'Adding full bibliography for 1575754--1575757.cif.'
_cod_database_code               1575756
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.903
_shelx_estimated_absorpt_t_min   0.859
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C3 \\sim C1 \\sim C5 \\sim C4 \\sim C2 \\sim C6 \\sim C10 \\sim C8 \\sim C9
\\sim C7 \\sim C3A \\sim C1A \\sim C5A \\sim C4A \\sim C2A \\sim C6A \\sim C10A
\\sim C8A \\sim C9A \\sim C7A: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
3. Rigid body (RIGU) restrains
 C3, C1, C5, C4, C2, C6, C10, C8, C9, C7, Mo1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C3A, C1A, C5A, C4A, C2A, C6A, C10A, C8A, C9A, C7A, Mo1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Others
 Sof(C3A)=Sof(C1A)=Sof(C5A)=Sof(C4A)=Sof(C2A)=Sof(C6A)=Sof(H6AA)=Sof(H6AB)=
 Sof(H6AC)=Sof(C10A)=Sof(H10D)=Sof(H10E)=Sof(H10F)=Sof(C8A)=Sof(H8AA)=Sof(H8AB)=
 Sof(H8AC)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(H9AC)=Sof(C7A)=Sof(H7AA)=Sof(H7AB)=
 Sof(H7AC)=1-FVAR(1)
 Sof(C3)=Sof(C1)=Sof(C5)=Sof(C4)=Sof(C2)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=
 Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H10C)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=
 Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(H7C)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C24(H24A,H24B), C23(H23A,H23B), C22(H22A,H22B)
5.b Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C17(H17A,H17B,
 H17C), C18(H18A,H18B,H18C), C6(H6A,H6B,H6C), C10(H10A,H10B,H10C), C8(H8A,H8B,
 H8C), C9(H9A,H9B,H9C), C7(H7A,H7B,H7C), C6A(H6AA,H6AB,H6AC), C10A(H10D,H10E,
 H10F), C8A(H8AA,H8AB,H8AC), C9A(H9AA,H9AB,H9AC), C7A(H7AA,H7AB,H7AC)
;
_shelx_res_checksum              55971
_shelx_hkl_checksum              34708
_olex2_submission_special_instructions 'No special instructions were received'