Bis(μ^2^-2-(dimethylamino)ethoxo-<i>N</i>,<i>O</i>,<i>O</i>)-di(phenolato-<i>O</i>)ditin(II): a high-resolution single-crystal X-ray diffraction and quantum chemical study
Korlyukov, Alexander A.; Khrustalev, Victor N.; Vologzhanina, Anna V.; Lyssenko, Konstantin A.; Nechaev, Mikhail. S.; Antipin, Mikhail Yu.; Acta Crystallographica Section B 67 (2011) 315–323; doi:10.1107/S0108768111022695

data_2104969
_publ_section_title
;
 Bis(\m^2^-2-(dimethylamino)ethoxo-<i>N</i>,<i>O</i>,<i>O</i>)-di(phenolato-<i>O</i>)ditin(II):
 a high-resolution single-crystal X-ray diffraction and quantum
 chemical study
;
_journal_coeditor_code           GW5015
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              315
_journal_page_last               323
_journal_paper_doi               10.1107/S0108768111022695
_journal_volume                  67
_journal_year                    2011
_chemical_formula_moiety         'C20 H30 N2 O4 Sn2'
_chemical_formula_sum            'C20 H30 N2 O4 Sn2'
_chemical_formula_weight         599.84
_chemical_name_systematic
;
bis(mu~2~-2-(dimethylamino)ethoxo-N,O,O)-di(phenolyato-O)-di-tin(II)
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.0745(2)
_cell_length_b                   12.9669(2)
_cell_length_c                   13.6824(3)
_cell_measurement_reflns_used    876
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.09
_cell_measurement_theta_min      3.48
_cell_volume                     2319.66(7)
_computing_cell_refinement       'APEX2 (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'APEX2 (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL ver. 5.1 (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL ver. 5.1 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL ver. 5.1 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL ver. 5.1 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Apex II CCD area detector'
_diffrn_measurement_method       '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  0.0374
_diffrn_reflns_av_sigmaI/netI    0.0129
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            203973
_diffrn_reflns_theta_full        50.00
_diffrn_reflns_theta_max         50.00
_diffrn_reflns_theta_min         3.14
_exptl_absorpt_coefficient_mu    2.179
_exptl_absorpt_correction_T_max  0.914
_exptl_absorpt_correction_T_min  0.796
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.452
_refine_diff_density_min         -1.174
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         12165
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0229
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0200P)^2^+7.5000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0470
_refine_ls_wR_factor_ref         0.0921
_reflns_number_gt                7690
_reflns_number_total             12165
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gw5015.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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 
;
_cod_database_code               2104969
_cod_database_fobs_code          2104969