Symmetrical tetrasubstituted tin compounds: tetrakis(2-methoxyphenyl)tin and tetrakis(2-methoxybenzyl)tin
Ross, Jennifer-Nicola; Wardell, James L.; Ferguson, George; Low, John N.; Acta Crystallographica Section C 50 (1994) 1703–1707; doi:10.1107/S0108270194006815

data_2010173
_publ_section_title
;
 Symmetrical tetrasubstituted tin compounds:
 tetrakis(2-methoxyphenyl)tin and tetrakis(2-methoxybenzyl)tin
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1703
_journal_page_last               1707
_journal_paper_doi               10.1107/S0108270194006815
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C28 H28 O4 Sn'
_chemical_formula_sum            'C28 H28 O4 Sn'
_chemical_formula_weight         547.21
_chemical_name_common            tetrakis(2-methoxyphenyl)tin
_chemical_name_systematic
;
 tetrakis(2-methoxyphenyl)tin
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                77.648(15)
_cell_angle_beta                 78.482(13)
_cell_angle_gamma                81.618(16)
_cell_formula_units_Z            4
_cell_length_a                   9.1105(10)
_cell_length_b                   16.512(2)
_cell_length_c                   17.9600(12)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      15.50
_cell_measurement_theta_min      9.50
_cell_volume                     2571.0(5)
_computing_cell_refinement       'Enraf-Nonius CELDIM'
_computing_data_collection       'Enraf-Nonius CAD4'
_computing_data_reduction
'NRCVAX DATRD2 (Gabe, Le PAge, Charland, Lee & White, 1989)'
_computing_molecular_graphics    NRCVAX
_computing_publication_material  'NRCVAX TABLES (Jan. 1994 version)'
_computing_structure_refinement  'NRCVAX LSTSQ'
_computing_structure_solution    'Heavy-atom method and NRCVAX'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       '\q/2\q scan b/P/b '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.71067
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            11165
_diffrn_reflns_theta_max         26.90
_diffrn_reflns_theta_min         2.00
_diffrn_standards_decay_%        2.5
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.02
_exptl_absorpt_correction_T_max  0.7947
_exptl_absorpt_correction_T_min  0.7247
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_description       plate
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.47
_refine_diff_density_min         -0.22
_refine_ls_goodness_of_fit_obs   1.01
_refine_ls_hydrogen_treatment    'H atoms refined as riding (C-H 0.95\%A)'
_refine_ls_matrix_type           full
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_refine_ls_R_factor_all          0.063
_refine_ls_R_factor_obs          0.028
_refine_ls_shift/esd_max         0.003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.0008F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.045
_refine_ls_wR_factor_obs         0.039
_reflns_number_observed          7334
_reflns_number_total             11165
_reflns_observed_criterion       'Inet > 2.5\s(Inet)'
_cod_data_source_file            ha1113.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)+0.0008F^2^]' 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^(F)+0.0008F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2571.1(5)
_cod_database_code               2010173