#------------------------------------------------------------------------------
#$Date: 2025-11-29 21:45:22 +0100 (Sat 29 de Nov de 2025) $
#$Revision: 303775 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/57/1575755.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1575755
loop_
_publ_author_name
'Xu, Xiang'
'Du, Ronghuan'
'Sun, Luyang'
'Yang, Dawei'
'Wang, Baomin'
'Qu, Jingping'
_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       'ω 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 λ/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/[σ²(Fo²)+(0.0266P)²+0.6329P] where P=(Fo²+2Fc²)/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 > 2σ(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
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_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)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.21680(3) 0.500000 0.47003(5) 0.03320(16) Uani 1 2 d S T P . .
Br1 Br 0.11028(4) 0.500000 0.17067(6) 0.04776(19) Uani 1 2 d S T P . .
S2 S 0.20635(9) 0.500000 0.73606(16) 0.0449(4) Uani 1 2 d S T P . .
S1 S 0.13525(7) 0.37973(6) 0.45516(12) 0.0485(3) Uani 1 1 d . . . . .
Cl1 Cl 0.40118(11) 0.74511(8) 0.00533(18) 0.0992(5) Uani 1 1 d . . . . .
C8 C 0.1298(3) 0.4174(2) 0.7522(5) 0.0609(12) Uani 1 1 d . . . . .
H8A H 0.144583 0.402343 0.862772 0.073 Uiso 1 1 calc R U . . .
H8B H 0.061949 0.432853 0.711637 0.073 Uiso 1 1 calc R U . . .
C2 C 0.3671(2) 0.5670(2) 0.5307(5) 0.0516(11) Uani 1 1 d . . . . .
C3 C 0.3375(2) 0.5428(2) 0.3722(5) 0.0477(10) Uani 1 1 d . . . . .
C1 C 0.3850(4) 0.500000 0.6269(7) 0.0556(16) Uani 1 2 d S T P . .
C7 C 0.1478(3) 0.3487(2) 0.6584(5) 0.0615(12) Uani 1 1 d . . . . .
H7A H 0.101703 0.306748 0.655707 0.074 Uiso 1 1 calc R U . . .
H7B H 0.212775 0.328159 0.709367 0.074 Uiso 1 1 calc R U . . .
C9 C 0.500000 0.8015(4) 0.000000 0.092(2) Uani 1 2 d S T P . .
H9A H 0.520006 0.835419 0.093034 0.110 Uiso 0.5 1 calc R U P . .
H9B H 0.479993 0.835420 -0.093032 0.110 Uiso 0.5 1 calc R U P . .
C6 C 0.3226(3) 0.5966(3) 0.2311(6) 0.0972(19) Uani 1 1 d . . . . .
H6A H 0.383534 0.619919 0.234908 0.146 Uiso 1 1 calc R U . . .
H6B H 0.277355 0.637703 0.233399 0.146 Uiso 1 1 calc R U . . .
H6C H 0.297249 0.566429 0.134975 0.146 Uiso 1 1 calc R U . . .
C5 C 0.3847(4) 0.6521(3) 0.5834(8) 0.113(2) Uani 1 1 d . . . . .
H5A H 0.333054 0.684538 0.517730 0.169 Uiso 1 1 calc R U . . .
H5B H 0.445486 0.669462 0.573954 0.169 Uiso 1 1 calc R U . . .
H5C H 0.386770 0.656428 0.692123 0.169 Uiso 1 1 calc R U . . .
C4 C 0.4316(4) 0.500000 0.8054(7) 0.101(3) Uani 1 2 d S T P . .
H4A H 0.405774 0.457073 0.850347 0.152 Uiso 0.5 1 calc R U P A -1
H4B H 0.418112 0.549343 0.847894 0.152 Uiso 0.5 1 calc R U P A -1
H4C H 0.500657 0.493584 0.831483 0.152 Uiso 0.5 1 calc R U P A -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S2 Mo1 Br1 142.47(4) . . ?
S1 Mo1 Br1 79.56(3) . . ?
S1 Mo1 Br1 79.56(3) 6_565 . ?
S1 Mo1 S2 82.21(3) 6_565 . ?
S1 Mo1 S2 82.21(3) . . ?
S1 Mo1 S1 120.94(5) 6_565 . ?
S1 Mo1 C2 90.68(10) 6_565 . ?
S1 Mo1 C2 90.68(10) . 6_565 ?
S1 Mo1 C2 147.68(10) . . ?
S1 Mo1 C2 147.68(10) 6_565 6_565 ?
S1 Mo1 C1 115.99(4) 6_565 . ?
S1 Mo1 C1 115.99(4) . . ?
C2 Mo1 Br1 115.69(11) . . ?
C2 Mo1 Br1 115.69(11) 6_565 . ?
C2 Mo1 S2 96.97(11) . . ?
C2 Mo1 S2 96.97(11) 6_565 . ?
C2 Mo1 C2 57.21(19) 6_565 . ?
C2 Mo1 C1 34.01(11) . . ?
C2 Mo1 C1 34.01(11) 6_565 . ?
C3 Mo1 Br1 83.64(10) 6_565 . ?
C3 Mo1 Br1 83.64(10) . . ?
C3 Mo1 S2 131.49(10) . . ?
C3 Mo1 S2 131.49(10) 6_565 . ?
C3 Mo1 S1 133.19(10) 6_565 6_565 ?
C3 Mo1 S1 98.07(10) 6_565 . ?
C3 Mo1 S1 133.19(10) . . ?
C3 Mo1 S1 98.07(10) . 6_565 ?
C3 Mo1 C2 34.73(13) 6_565 6_565 ?
C3 Mo1 C2 34.73(13) . . ?
C3 Mo1 C2 58.50(13) . 6_565 ?
C3 Mo1 C2 58.50(13) 6_565 . ?
C3 Mo1 C3 36.44(19) 6_565 . ?
C3 Mo1 C1 57.47(15) 6_565 . ?
C3 Mo1 C1 57.47(15) . . ?
C1 Mo1 Br1 138.82(14) . . ?
C1 Mo1 S2 78.71(14) . . ?
C8 S2 Mo1 108.07(14) 6_565 . ?
C8 S2 Mo1 108.07(14) . . ?
C8 S2 C8 100.1(3) 6_565 . ?
C7 S1 Mo1 107.76(14) . . ?
S2 C8 H8A 109.9 . . ?
S2 C8 H8B 109.9 . . ?
H8A C8 H8B 108.3 . . ?
C7 C8 S2 109.1(3) . . ?
C7 C8 H8A 109.9 . . ?
C7 C8 H8B 109.9 . . ?
C3 C2 Mo1 70.6(2) . . ?
C3 C2 C5 124.0(4) . . ?
C1 C2 Mo1 74.2(3) . . ?
C1 C2 C3 108.6(4) . . ?
C1 C2 C5 127.2(4) . . ?
C5 C2 Mo1 125.4(3) . . ?
C2 C3 Mo1 74.6(2) . . ?
C2 C3 C3 107.0(2) . 6_565 ?
C2 C3 C6 125.4(4) . . ?
C3 C3 Mo1 71.78(10) 6_565 . ?
C3 C3 C6 127.0(3) 6_565 . ?
C6 C3 Mo1 125.3(3) . . ?
C2 C1 Mo1 71.8(3) 6_565 . ?
C2 C1 Mo1 71.8(3) . . ?
C2 C1 C2 108.8(5) 6_565 . ?
C2 C1 C4 125.2(3) 6_565 . ?
C2 C1 C4 125.2(3) . . ?
C4 C1 Mo1 129.8(4) . . ?
S1 C7 H7A 109.6 . . ?
S1 C7 H7B 109.6 . . ?
C8 C7 S1 110.4(3) . . ?
C8 C7 H7A 109.6 . . ?
C8 C7 H7B 109.6 . . ?
H7A C7 H7B 108.1 . . ?
Cl1 C9 Cl1 113.5(4) . 2_655 ?
Cl1 C9 H9A 108.9 2_655 . ?
Cl1 C9 H9A 108.9 . . ?
Cl1 C9 H9B 108.9 2_655 . ?
Cl1 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 Br1 2.6121(7) . ?
Mo1 S2 2.4181(14) . ?
Mo1 S1 2.3316(10) 6_565 ?
Mo1 S1 2.3316(10) . ?
Mo1 C2 2.362(4) . ?
Mo1 C2 2.362(4) 6_565 ?
Mo1 C3 2.311(3) . ?
Mo1 C3 2.311(3) 6_565 ?
Mo1 C1 2.392(5) . ?
S2 C8 1.817(4) . ?
S2 C8 1.817(4) 6_565 ?
S1 C7 1.833(4) . ?
Cl1 C9 1.736(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C7 1.499(5) . ?
C2 C3 1.395(5) . ?
C2 C1 1.391(5) . ?
C2 C5 1.505(6) . ?
C3 C3 1.445(7) 6_565 ?
C3 C6 1.506(5) . ?
C1 C4 1.512(8) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mo1 S2 C8 C7 36.4(3) . . . . ?
Mo1 S1 C7 C8 44.8(3) . . . . ?
Mo1 C2 C3 C3 -64.96(9) . . . 6_565 ?
Mo1 C2 C3 C6 122.7(4) . . . . ?
Mo1 C2 C1 C2 62.7(4) . . . 6_565 ?
Mo1 C2 C1 C4 -126.4(5) . . . . ?
S2 C8 C7 S1 -52.3(4) . . . . ?
C8 S2 C8 C7 149.3(2) 6_565 . . . ?
C3 C2 C1 Mo1 -62.7(3) . . . . ?
C3 C2 C1 C2 0.0(6) . . . 6_565 ?
C3 C2 C1 C4 170.9(5) . . . . ?
C1 C2 C3 Mo1 65.0(3) . . . . ?
C1 C2 C3 C3 0.0(4) . . . 6_565 ?
C1 C2 C3 C6 -172.3(4) . . . . ?
C5 C2 C3 Mo1 -120.3(4) . . . . ?
C5 C2 C3 C3 174.8(3) . . . 6_565 ?
C5 C2 C3 C6 2.5(6) . . . . ?
C5 C2 C1 Mo1 122.8(4) . . . . ?
C5 C2 C1 C2 -174.6(3) . . . 6_565 ?
C5 C2 C1 C4 -3.6(8) . . . . ?
