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_1575755
_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         'C14 H23 Br Mo S3, C H2 Cl2'
_chemical_formula_sum            'C15 H25 Br Cl2 Mo S3'
_chemical_formula_weight         548.28
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2024-12-05
_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                 108.800(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.5318(16)
_cell_length_b                   16.8683(16)
_cell_length_c                   8.8897(9)
_cell_measurement_reflns_used    3677
_cell_measurement_temperature    300.00
_cell_measurement_theta_max      21.867
_cell_measurement_theta_min      2.683
_cell_volume                     2062.8(4)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      300.00
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0880
_diffrn_reflns_av_unetI/netI     0.0605
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            18580
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.523
_diffrn_reflns_theta_min         1.910
_exptl_absorpt_coefficient_mu    3.130
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5728
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1325 before and 0.0689 after correction.
The Ratio of minimum to maximum transmission is 0.7684.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.765
_exptl_crystal_description       block
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.385
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     111
_refine_ls_number_reflns         2196
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0676
_refine_ls_R_factor_gt           0.0361
_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^)+(0.0266P)^2^+0.6329P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0656
_refine_ls_wR_factor_ref         0.0755
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1533
_reflns_number_total             2196
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01575h2.cif
_cod_data_source_block           1_CCDC1
_cod_depositor_comments
'Adding full bibliography for 1575754--1575757.cif.'
_cod_database_code               1575755
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Others
 Fixed Sof: H9A(0.5) H9B(0.5) H4A(0.5) H4B(0.5) H4C(0.5)
2.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C7(H7A,H7B), C9(H9A,H9B)
2.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C5(H5A,H5B,H5C), C4(H4A,H4B,H4C)
;
_shelx_res_checksum              3240
_shelx_hkl_checksum              16538
_olex2_submission_special_instructions 'No special instructions were received'