cyclo-Stannasiloxanes Containing both Oxygen Atoms and Methylene Moieties within the Ring and Formation of Related Organotin Oxo Clusters
Baba Haj, Samer; Dietz, Christina; Lutter, Michael; Jurkschat, Klaus; Organometallics 34 (2015) 5555–; doi:10.1021/acs.organomet.5b00768

data_4087968
_publ_section_title
;
 cyclo-Stannasiloxanes Containing both Oxygen Atoms and Methylene Moieties
 within the Ring and Formation of Related Organotin Oxo Clusters
;
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              5555
_journal_paper_doi               10.1021/acs.organomet.5b00768
_journal_volume                  34
_journal_year                    2015
_chemical_formula_moiety         'C30 H36 O2 Si2 Sn2'
_chemical_formula_sum            'C30 H36 O2 Si2 Sn2'
_chemical_formula_weight         722.15
_chemical_melting_point          168.0(10)
_chemical_name_common            cyclo-(Ph2SnOMe2SiCH2)2
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                63.553(5)
_cell_angle_beta                 85.715(4)
_cell_angle_gamma                72.521(4)
_cell_formula_units_Z            1
_cell_length_a                   9.1830(5)
_cell_length_b                   9.3227(4)
_cell_length_c                   10.3918(5)
_cell_measurement_reflns_used    6453
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.0955
_cell_measurement_theta_min      2.1951
_cell_volume                     757.94(8)
_computing_cell_refinement
'CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.33.55''
_computing_data_collection
'CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.33.55''
_computing_data_reduction
'CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.33.55''
_computing_molecular_graphics    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_publication_material  'enCIFer Version 1.5'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'XcaliburS CCD Diffractometer'
_diffrn_measurement_method       '\w und \y scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0209
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6938
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         2.194
_exptl_absorpt_coefficient_mu    1.751
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84723
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.37 (release 24-10-2008 CrysAlis171 .NET)
(compiled Oct 24 2008,09:44:38)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_description       prism
_exptl_crystal_F_000             360
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.467
_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         2828
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0193
_refine_ls_R_factor_gt           0.0173
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0276P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0440
_refine_ls_wR_factor_ref         0.0444
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2620
_reflns_number_total             2828
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om5b00768_si_002.cif
_cod_data_source_block           comp5
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value '167-169' was changed to
'168.0(10)' -- the average value was taken and precision was
estimated.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        757.94(7)
_cod_database_code               4087968
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              44927
_shelx_hkl_checksum              14251