{Tris[<i>N</i>-(salicylidene)-2-aminoethyl]amine}tin(IV) Iodide Acetonitrile Solvate
Watson, Suzanne; Errington, William; Fenn, David; Moore, Peter; Wallbridge, Malcolm G.H.; Acta Crystallographica Section C 53 (1997) 1031–1034; doi:10.1107/S0108270197003855

data_2006366
_publ_section_title
;
 {Tris[<i>N</i>-(salicylidene)-2-aminoethyl]amine}tin(IV) Iodide
 Acetonitrile Solvate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1031
_journal_page_last               1034
_journal_paper_doi               10.1107/S0108270197003855
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[Sn (C27 H27 N4 O3)] I , 0.5C H3 C N'
_chemical_formula_sum            'C28 H28.5 I N4.5 O3 Sn'
_chemical_formula_weight         721.64
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 95.1180(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.45870(10)
_cell_length_b                   14.9163(3)
_cell_length_c                   17.8510(3)
_cell_measurement_reflns_used    7070
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      23.21
_cell_measurement_theta_min      0.95
_cell_volume                     5691.05(15)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1994)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXTL/PC
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXTL/PC (Sheldrick, 1995b)'
_diffrn_ambient_temperature      220(2)
_diffrn_measurement_device
' Siemens SMART CCD area-detector diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0578
_diffrn_reflns_av_sigmaI/netI    0.0442
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            24313
_diffrn_reflns_theta_max         23.21
_diffrn_reflns_theta_min         0.95
_exptl_absorpt_coefficient_mu    2.019
_exptl_absorpt_correction_T_max  0.70
_exptl_absorpt_correction_T_min  0.59
_exptl_absorpt_correction_type   'SADABS (Sheldrick, 1995a; Blessing, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.684
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2840
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.681
_refine_diff_density_min         -0.550
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.140
_refine_ls_goodness_of_fit_obs   1.122
_refine_ls_matrix_type           full
_refine_ls_number_parameters     662
_refine_ls_number_reflns         8072
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.241
_refine_ls_restrained_S_obs      1.121
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_obs          .0369
_refine_ls_shift/esd_max         0.006
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0302P)^2^+11.1015P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0975
_refine_ls_wR_factor_obs         .0788
_reflns_number_observed          6599
_reflns_number_total             8089
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            bs1015.cif
_cod_data_source_block           trensn
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0302P)^2^+11.1015P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0302P)^2^+11.1015P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        5691.0(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C28 H28.50 I N4.50 O3 Sn'
_cod_database_code               2006366