Studies in aryltin chemistry. IX. Structures of tetra(<i>m</i>-methoxyphenyl)tin(IV) and tetra(<i>o</i>-methoxyphenyl)tin(IV)
Wharf, I.; Simard, M. G.; Acta Crystallographica Section B 51 (1995) 973–980; doi:10.1107/S0108768195003636

data_2101399
_publ_section_title
;
 Studies in aryltin chemistry. IX. Structures of
 tetra(<i>m</i>-methoxyphenyl)tin(IV) and
 tetra(<i>o</i>-methoxyphenyl)tin(IV)
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              973
_journal_page_last               980
_journal_paper_doi               10.1107/S0108768195003636
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C28 H28 O4 Sn1'
_chemical_formula_sum            'C28 H28 O4 Sn'
_chemical_formula_weight         547.22
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_type_scat_source
;Cromer & Mann (1968) for non-H atoms and Stewart, Davidson,
& Simpson (1965) for H atoms
;
_cell_angle_alpha                90.
_cell_angle_beta                 108.27(3)
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   17.534(5)
_cell_length_b                   9.908(4)
_cell_length_c                   30.011(13)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    225
_cell_measurement_theta_max      35.0
_cell_measurement_theta_min      25.0
_cell_volume                     4951(3)
_diffrn_measurement_device       Enraf-Nonius
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.70930
_diffrn_reflns_av_R_equivalents  0.023
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       0
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_diffrn_reflns_theta_max         50.0
_diffrn_standards_decay_%        +-0.8
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.06
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
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_exptl_crystal_description       parallelepiped
_exptl_crystal_size_max          '0.48 (001,00\=1)'
_exptl_crystal_size_mid          '0.46 (1\=1\=1,\=111)'
_exptl_crystal_size_min          '0.40 (100,\=100)'
_refine_diff_density_max         0.87
_refine_diff_density_min         -0.49
_refine_ls_extinction_coef       0.462(13)
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_obs   2.20
_refine_ls_number_parameters     420
_refine_ls_number_reflns         3989
_refine_ls_R_factor_obs          0.021
_refine_ls_shift/esd_max         0.15
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0001F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.029
_reflns_number_observed          3989
_reflns_number_total             4342
_reflns_observed_criterion       I>=3\s(I)
_cod_data_source_file            bk1035.cif
_cod_data_source_block           bk1035a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F) + 0.0001F^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) +
0.0001F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C28 H28 O4 Sn1'
_cod_database_code               2101399