Di-butyltin(iv) complexes with azo-carboxylates: synthesis, characterization, crystal structures and their anti-diabetic assay
Debnath, Paresh; Singh, Keisham Surjit; Singh, Khaidem Kennedy; Sureshkumar Singh, S.; Sieroń, Lesław; Maniukiewicz, Waldemar; New Journal of Chemistry 44 (2020) 5862–5872; doi:10.1039/D0NJ00536C

data_7059381
_publ_section_title
;
 Di-butyltin(iv) complexes with azo-carboxylates: synthesis,
 characterization, crystal structures and their anti-diabetic assay
;
_journal_issue                   15
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              5862
_journal_page_last               5872
_journal_paper_doi               10.1039/D0NJ00536C
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C100 H116 N8 O14 Sn4, C7 H8'
_chemical_formula_sum            'C107 H124 N8 O14 Sn4'
_chemical_formula_weight         2220.99
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2019-11-26 deposited with the CCDC.	2020-03-09 downloaded from the CCDC.
;
_cell_angle_alpha                103.640(1)
_cell_angle_beta                 90.895(1)
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_cell_length_c                   15.6416(1)
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_cell_measurement_temperature    100
_cell_measurement_theta_max      32.911
_cell_measurement_theta_min      2.739
_cell_volume                     2496.86(4)
_computing_cell_refinement       'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 300K'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Pilatus 300K'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_unetI/netI     0.0168
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            76306
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.58
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.056
_exptl_absorpt_correction_T_max  1.000
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_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.61a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1134
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: toluene'
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.594
_refine_diff_density_min         -0.962
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     710
_refine_ls_number_reflns         8830
_refine_ls_number_restraints     117
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0306
_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^)+(0.0485P)^2^+3.6343P] WHERE P=(FO^2^+2FC^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0811
_refine_ls_wR_factor_ref         0.0821
_reflns_number_gt                8393
_reflns_number_total             8830
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            d0nj00536c2.cif
_cod_data_source_block           KSP16
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_primary' value 'diffmap' was changed
to 'difmap'.

data item '_atom_sites_solution_secondary' value 'diffmap' was
changed to 'difmap'.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7059378--7059381.cif.

 Adding full bibliography for 7059378--7059381.cif.
;
_cod_database_code               7059381
_shelx_estimated_absorpt_t_min   0.570
_shelx_estimated_absorpt_t_max   0.875
_exptl_absorpt_empirical_full_min 0.732
_exptl_absorpt_empirical_full_max 1.394
_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_shelx_res_checksum              69925