π‒π stacking motifs in dialkylbis{5-[(<i>E</i>)-2-aryldiazen-1-yl]-2-hydroxybenzoato}tin(IV) complexes
Linden, Anthony; Basu Baul, Tushar S.; Acta Crystallographica Section C 72 (2016) 313–325; doi:10.1107/S2053229616004435

data_2020442
_publ_section_title
;
 \p--\p stacking motifs in
 dialkylbis{5-[(<i>E</i>)-2-aryldiazen-1-yl]-2-hydroxybenzoato}tin(IV)
 complexes
;
_journal_coeditor_code           SK3620
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              313
_journal_page_last               325
_journal_paper_doi               10.1107/S2053229616004435
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Sn (C4 H9)2 (C14 H11 N2 O3)2], 0.5C6 H6'
_chemical_formula_moiety         '2(C36 H40 N4 O6 Sn), C6 H6'
_chemical_formula_sum            'C78 H86 N8 O12 Sn2'
_chemical_formula_weight         1564.92
_chemical_melting_point          448
_chemical_name_systematic
'Di-<i>n</i>-butylbis{2-hydroxy-5-[(<i>E</i>)-2-(4-methylphenyl)diazen-1-yl]benzoato}tin(IV) benzene hemisolvate'
_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   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                102.2665(6)
_cell_angle_beta                 100.3180(6)
_cell_angle_gamma                91.6029(6)
_cell_formula_units_Z            2
_cell_length_a                   12.04620(10)
_cell_length_b                   13.6264(2)
_cell_length_c                   22.8143(3)
_cell_measurement_reflns_used    87809
_cell_measurement_temperature    160.0(10)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.0
_cell_volume                     3591.71(8)
_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)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      160.0(10)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w scans with \k offsets'
_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  0.0827
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            76914
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.495
_diffrn_reflns_theta_min         2.107
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.764
_exptl_absorpt_correction_T_max  0.881
_exptl_absorpt_correction_T_min  0.802
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(Blessing, 1995)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1612
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.577
_refine_diff_density_min         -0.953
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     971
_refine_ls_number_reflns         16442
_refine_ls_number_restraints     181
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0977
_refine_ls_R_factor_gt           0.0458
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0557P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0978
_refine_ls_wR_factor_ref         0.1166
_reflns_number_gt                10227
_reflns_number_total             16442
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sk3620sup1.cif
_cod_data_source_block           II
_cod_depositor_comments
'Adding full bibliography for 2020441--2020442.cif.'
_cod_database_code               2020442
_cod_database_fobs_code          2020442
_shelx_hkl_checksum              75056
_shelx_res_checksum              27524