Intramolecular Chalcogen-Tin Interactions in [(o-MeEC6H4)CH2]2SnPh2-nCln (E = S, O, CH2; n= 0, 1, 2) and Intermolecular Chlorine-Tin Interactions in the meta- and para-Methoxy Isomers
Diana Gabriela Vargas-Pineda; Tanya Guardado; Francisco Cervantes-Lee; Alejandro J. Metta-Magana; Keith H. Pannell; Inorganic Chemistry 49 (2010) 960–968; doi:10.1021/ic901800c

data_4314660
_publ_contact_author_address
;Department of Chemistry, University of Texas at El Paso, 
El Paso, Texas, 79968-0513
;
_publ_contact_author_email       pannel@utep.edu
_publ_contact_author_name        'Keith H. Pannell'
_publ_section_title
;
 Intramolecular Chalcogen-Tin Interactions in [(o-MeEC6H4)CH2]2SnPh2-nCln
 (E = S, O, CH2; n= 0, 1, 2) and Intermolecular Chlorine-Tin Interactions
 in the meta- and para-Methoxy Isomers
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              960
_journal_page_last               968
_journal_paper_doi               10.1021/ic901800c
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C16 H18 Cl2 O2 Sn, 1/3(THF)'
_chemical_formula_sum            'C17.33333 H20.66667 Cl2 O2.33333 Sn'
_chemical_formula_weight         455.93
_chemical_name_systematic
; 
 bis-(o-methoxy-benzyl)-dichloride-tin, THF solvate
;
_space_group_IT_number           20
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c 2'
_symmetry_space_group_name_H-M   'C 2 2 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   11.2125(13)
_cell_length_b                   18.4339(13)
_cell_length_c                   26.755(2)
_cell_measurement_reflns_used    7353
_cell_measurement_temperature    0(2)
_cell_measurement_theta_max      22.760
_cell_measurement_theta_min      2.210
_cell_volume                     5530.0(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL. '
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      0(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  '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  0.0453
_diffrn_reflns_av_sigmaI/netI    0.0317
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            23064
_diffrn_reflns_theta_full        23.25
_diffrn_reflns_theta_max         23.25
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    1.683
_exptl_absorpt_correction_T_max  0.8771
_exptl_absorpt_correction_T_min  0.6882
_exptl_absorpt_process_details   'Brucker SADABS'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             2728
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.969
_refine_diff_density_min         -0.322
_refine_diff_density_rms         0.103
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         3968
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.154
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0333
_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^)+(0.0477P)^2^+3.1969P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0804
_refine_ls_wR_factor_ref         0.0812
_reflns_number_gt                3890
_reflns_number_total             3968
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901800c_si_001_2.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

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

2022-02-22
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C52 H62 Cl6 O7 Sn3'
_cod_original_formula_weight         1367.79
_cod_original_formula_moiety         '3(C16 H18 Cl2 O2 Sn1), THF'
_cod_original_formula_units_Z            4
_cod_original_cell_volume        5529.9(9)
_cod_database_code               4314660