Novel antimony(iii) hydroxamic acid complexes as potential anti-leishmanial agents.
Keogan, D. M.; Oliveira, S. S. C.; Sangenito, L. S.; Branquinha, M. H.; Jagoo, R. D.; Twamley, B.; Santos, A. L. S.; Griffith, D. M.; Dalton transactions (Cambridge, England : 2003) 47 (2018) 7245–7255; doi:10.1039/c8dt00546j

data_7046262
_publ_section_title
;
 Novel antimony(iii) hydroxamic acid complexes as potential
 anti-leishmanial agents.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7245
_journal_page_last               7255
_journal_paper_doi               10.1039/c8dt00546j
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety
'C14 H15 N4 O4 Sb, 0.5(C2 H6 O), 2(H2 O), 2(Cl)'
_chemical_formula_sum            'C15 H22 Cl2 N4 O6.5 Sb'
_chemical_formula_weight         555.01
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2016-03-22
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2018-01-31 deposited with the CCDC.
2018-05-08 downloaded from the CCDC.
;
_cell_angle_alpha                82.915(2)
_cell_angle_beta                 84.2630(10)
_cell_angle_gamma                86.2730(10)
_cell_formula_units_Z            2
_cell_length_a                   9.1379(3)
_cell_length_b                   10.1593(4)
_cell_length_c                   11.1638(4)
_cell_measurement_reflns_used    9748
_cell_measurement_temperature    100
_cell_measurement_theta_max      31.63
_cell_measurement_theta_min      2.77
_cell_volume                     1021.87(6)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX 3 (Bruker, 2015) '
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'XP (Bruker, 2008-2014)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      99.92
_diffrn_detector                 'Bruker PHOTON 50 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 QUEST ECO'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            34395
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         31.670
_diffrn_reflns_theta_min         2.574
_diffrn_source                   'sealed X-ray tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.654
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6549
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0548 before and 0.0452 after correction.
The Ratio of minimum to maximum transmission is 0.8776.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.804
_exptl_crystal_description       plate
_exptl_crystal_F_000             554
_exptl_crystal_recrystallization_method 'from saturated EtOH solution'
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.476
_refine_diff_density_min         -0.590
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         6864
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0259
_refine_ls_R_factor_gt           0.0208
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0156P)^2^+0.5893P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0419
_refine_ls_wR_factor_ref         0.0434
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6272
_reflns_number_total             6864
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt00546j2.cif
_cod_data_source_block           tcd453
_cod_depositor_comments
'Adding full bibliography for 7046260--7046262.cif.'
_cod_original_formula_sum        'C15 H22 Cl2 N4 O6.50 Sb'
_cod_database_code               7046262
_shelx_estimated_absorpt_t_max   0.839
_shelx_estimated_absorpt_t_min   0.603
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C4S) = Uanis(C5S)
3. Others
 Fixed Sof: C4S(0.5) H4SA(0.5) H4SB(0.5) C5S(0.5) H5SA(0.5) H5SB(0.5)
 H5SC(0.5) O3S(0.5) H3S(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C4S(H4SA,H4SB)
4.b Me refined with riding coordinates:
 C5S(H5SA,H5SB,H5SC)
4.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C14(H14), C15(H15), C16(H16), C17(H17)
4.d Idealised tetrahedral OH refined as rotating group:
 O3S(H3S)
;
_shelx_res_checksum              94514
_shelx_shelxl_version_number     2014/7
_olex2_exptl_crystal_mounting_method 'Mitegen holder in oil'
_olex2_submission_original_sample_id DGSb-1
_olex2_submission_special_instructions 'No special instructions were received'