A tetranuclear organotin compound consisting of a core of three fused Sn~2~O~2~ rings
Wang, Hui; Liu, Wen-Mo; Zhang, Jun; Wu, Jie-Ying; Tian, Yu-Peng; Acta Crystallographica Section C 70 (2014) 185–188; doi:10.1107/S2053229614000758

data_2019384
_publ_section_title
;
 A tetranuclear organotin compound consisting of a core of three fused
 Sn~2~O~2~ rings
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              185
_journal_page_last               188
_journal_paper_doi               10.1107/S2053229614000758
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac
'[Sn4 (C4 H9)8 (C21 H19 N2 O4)2 (C H3 O)2  O2]'
_chemical_formula_moiety         'C76 H116 N4 O12 Sn4'
_chemical_formula_sum            'C76 H116 N4 O12 Sn4'
_chemical_formula_weight         1752.49
_chemical_name_systematic
;1,1,3,3,5,5,7,7-Octabutyl-7-[((<i>E</i>)-2-cyano-3-{9-[2-(2-methoxyethoxy)ethyl]-9<i>H</i>-carbazol-3-yl}prop-2-enoyl)oxy]-4,8-dimethyl-2,4,6,8-tetroxa-1,3,5,7-tetrastannatricyclo[4.2.0.0^2,5^]oct-3-yl
(<i>E</i>)-2-cyano-3-{9-[2-(2-methoxyethoxy)ethyl]-9<i>H</i>-carbazol-3-yl}prop-2-enoate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                62.2390(10)
_cell_angle_beta                 88.8470(10)
_cell_angle_gamma                74.3720(10)
_cell_formula_units_Z            2
_cell_length_a                   11.1321(8)
_cell_length_b                   20.3710(10)
_cell_length_c                   21.0194(2)
_cell_measurement_reflns_used    9998
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.716
_cell_measurement_theta_min      2.339
_cell_volume                     4030.9(4)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0225
_diffrn_reflns_av_sigmaI/netI    0.0352
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            29493
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.17
_exptl_absorpt_coefficient_mu    1.283
_exptl_absorpt_correction_T_max  0.8613
_exptl_absorpt_correction_T_min  0.8408
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 2002)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.757
_refine_diff_density_min         -1.253
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1050
_refine_ls_number_reflns         14660
_refine_ls_number_restraints     588
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0393
_refine_ls_shift/su_max          0.096
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0637P)^2^+4.9532P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1139
_refine_ls_wR_factor_ref         0.1224
_reflns_number_gt                11431
_reflns_number_total             14660
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ov3040sup1.cf
_cod_data_source_block           I
_cod_original_cell_volume        4030.8(5)
_cod_database_code               2019384
_cod_database_fobs_code          2019384