Crystal structure of the coordination compound of triiodidomethyltin(IV) with 2,2'-bipyridine, MeSnI~3~·bipy
Reuter, Hans; Reichelt, Martin; Acta Crystallographica Section E 72 (2016) 17–20; doi:10.1107/S2056989015022975

data_2241382
_publ_section_title
;
 Crystal structure of the coordination compound of triiodidomethyltin(IV)
 with 2,2'-bipyridine, MeSnI~3~&#x00B7;bipy
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              17
_journal_page_last               20
_journal_paper_doi               10.1107/S2056989015022975
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Sn (C H3) I3 (C10 H8 N2)]'
_chemical_formula_sum            'C11 H11 I3 N2 Sn'
_chemical_formula_weight         670.61
_chemical_name_systematic
;
(2,2'-Bipyridine-\k^2^<i>N</i>,<i>N</i>')triiodidomethyltin(IV)
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.5604(4)
_cell_length_b                   7.0367(3)
_cell_length_c                   9.5792(4)
_cell_measurement_reflns_used    9469
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.76
_cell_measurement_theta_min      2.74
_cell_volume                     1588.11(10)
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2006) and Mercury (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            48663
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.765
_diffrn_reflns_theta_min         2.741
_exptl_absorpt_coefficient_mu    7.423
_exptl_absorpt_correction_T_max  0.501
_exptl_absorpt_correction_T_min  0.285
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2009)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.805
_exptl_crystal_description       block
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.226
_exptl_crystal_size_mid          0.148
_exptl_crystal_size_min          0.108
_refine_diff_density_max         0.614
_refine_diff_density_min         -0.810
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.12(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.207
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         4026
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.207
_refine_ls_R_factor_all          0.0160
_refine_ls_R_factor_gt           0.0157
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0111P)^2^+2.8899P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0373
_refine_ls_wR_factor_ref         0.0374
_reflns_number_gt                3990
_reflns_number_total             4026
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zl2654sup1.cif
_cod_data_source_block           I
_cod_depositor_comments
;Adding full bibliography for 2241382.cif.

 Adding full bibliography for 2241382.cif.
;
_cod_database_code               2241382
_cod_database_fobs_code          2241382
_shelx_estimated_absorpt_t_min   0.285
_shelx_estimated_absorpt_t_max   0.501
_shelx_hkl_checksum              89620
_shelx_res_checksum              90049