Isostructural or not? Adducts of some aryltin halides with (<i>E</i>)-1,2-bis(4-pyridyl)ethene
Bajue, Stanley A.; Lewis, Choy; Clarke, Karen; Bramwell, Fitzgerald B.; Patrick, Brian O.; Brock, Carolyn Pratt; Acta Crystallographica Section C 59 (2003) m207–m211; doi:10.1107/S0108270102023600

data_2013266
_publ_section_title
;
 Isostructural or not? Adducts of some aryltin halides with
 (<i>E</i>)-1,2-bis(4-pyridyl)ethene
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m207
_journal_page_last               m211
_journal_paper_doi               10.1107/S0108270102023600
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Sn2 (C7 H7)6 I2 (C12 H10 N2)]'
_chemical_formula_moiety         'C54 H52 I2 N2 Sn2'
_chemical_formula_sum            'C54 H52 I2 N2 Sn2'
_chemical_formula_weight         1220.16
_chemical_melting_point          370.1(10)
_chemical_name_systematic
;
[\m-(E)-4,4'-(1,2-ethenediyl)dipyridine-\k^2^-N:N']bis[iodotris(4-
methylphenyl)tin(IV)]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.
_cell_angle_beta                 97.280(10)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   12.1670(10)
_cell_length_b                   12.3230(10)
_cell_length_c                   16.980(2)
_cell_measurement_reflns_used    20894
_cell_measurement_temperature    295.0(10)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      3.2
_cell_volume                     2525.4(4)
_computing_cell_refinement       'DENZO--SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution
;
SHELXS97 (Sheldrick, 1997) in maXus (Mackay et al., 1998)
;
_diffrn_ambient_temperature      295.0(10)
_diffrn_detector_area_resol_mean 18
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w scans with 1.0\% steps'
_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  0.035
_diffrn_reflns_av_sigmaI/netI    0.040
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13846
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         3.2
_diffrn_standards_decay_%        <2.
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.25
_exptl_absorpt_correction_T_max  0.48
_exptl_absorpt_correction_T_min  0.36
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995, 1997)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.38
_refine_diff_density_min         -0.72
_refine_ls_extinction_coef       0.0009(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.07
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     303
_refine_ls_number_reflns         4428
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.07
_refine_ls_R_factor_all          0.038
_refine_ls_R_factor_gt           0.030
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.01P)^2^+1.8P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.059
_refine_ls_wR_factor_ref         0.062
_reflns_number_gt                3862
_reflns_number_total             4428
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fr1399.cif
_cod_data_source_block           III
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '96-98_C' was changed to '370.1(10)'
- it was converted from degrees Celsius(C) to Kelvins(K), the average
value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '96-98_C' was changed to '370.1(10)'
- it was converted from degrees Celsius(C) to Kelvins(K), the average
value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2013266
_cod_database_fobs_code          2013266