Structural diversity among some dialkyltin(IV) benzoate and related derivatives
Linden, Anthony; Basu Baul, Tushar S.; Acta Crystallographica Section C 77 (2021) 209–220; doi:10.1107/S2053229621003545

data_2022350
_publ_section_title
;
 Structural diversity among some dialkyltin(IV) benzoate and related
 derivatives
;
_journal_coeditor_code           OV3150
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              209
_journal_page_last               220
_journal_paper_doi               10.1107/S2053229621003545
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          '[Sn (C4 H9)2 (C14 H11 N2 O3)2], 0.5C6 H12'
_chemical_formula_moiety         'C36 H40 N4 O6 Sn, 0.5(C6 H12)'
_chemical_formula_sum            'C39 H46 N4 O6 Sn'
_chemical_formula_weight         785.49
_chemical_name_systematic
;
Dibutylbis{(<i>E</i>)-2-hydroxy-5-[(3-methylphenyl)diazenyl]benzoato}tin(IV)
cyclohexane hemisolvate
;
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 93.3046(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.40280(10)
_cell_length_b                   25.1718(2)
_cell_length_c                   15.50080(10)
_cell_measurement_reflns_used    84811
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      2.0
_cell_volume                     3662.71(5)
_computing_cell_refinement
;
DENZO-SMN (Otwinowski & Minor, 1997)
;
_computing_data_collection
;
COLLECT (Nonius, 2000)
;
_computing_data_reduction
;
DENZO-SMN and SCALEPACK (Otwinowski & Minor, 1997)
;
_computing_molecular_graphics
;
ORTEPII (Johnson, 1976)
;
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;
SHELXL2018 (Sheldrick, 2015), Mercury (Macrae <i>et al.</i>,
2020) and PLATON
(Spek, 2020)
;
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;
SHELXL2018 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR92 (Altomare <i>et al.</i>,  1994)
;
_diffrn_ambient_temperature      160(2)
_diffrn_detector                 '65 mm CCD camera on \k goniostat'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
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_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_source         'Nonius FR590 sealed tube generator'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0657
_diffrn_reflns_av_unetI/netI     0.0445
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            90950
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.029
_diffrn_reflns_theta_min         2.632
_diffrn_standards_decay_%        0
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_exptl_absorpt_coefficient_mu    0.749
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_exptl_absorpt_process_details
;
(SORTAV; Blessing, 1995)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_description       prism
_exptl_crystal_F_000             1624
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.899
_refine_diff_density_min         -0.630
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
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_refine_ls_number_parameters     623
_refine_ls_number_reflns         10702
_refine_ls_number_restraints     645
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0781
_refine_ls_R_factor_gt           0.0398
_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^)+(0.0545P)^2^+1.0512P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0944
_refine_ls_wR_factor_ref         0.1101
_reflns_number_gt                7109
_reflns_number_total             10708
_reflns_threshold_expression     'I > 2\s(I)'
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'Adding full bibliography for 2022350--2022354.cif.'
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