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_2101400
_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           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source
;Cromer & Mann (1968) for non-H atoms and Stewart, Davidson,
& Simpson (1965) for H atoms
;
_cell_angle_alpha                77.72(3)
_cell_angle_beta                 78.52(5)
_cell_angle_gamma                81.70(4)
_cell_formula_units_Z            4
_cell_length_a                   9.145(6)
_cell_length_b                   16.562(5)
_cell_length_c                   18.010(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    290
_cell_measurement_theta_max      48.0
_cell_measurement_theta_min      44.0
_cell_volume                     2597(2)
_diffrn_measurement_device       Enraf-Nonius
_diffrn_measurement_method       w/2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54056
_diffrn_reflns_av_R_equivalents  0.023
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19394
_diffrn_reflns_theta_max         140.0
_diffrn_standards_decay_%        +-0.7
_diffrn_standards_interval_time  60
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    8.24
_exptl_absorpt_correction_T_max  0.51
_exptl_absorpt_correction_T_min  0.13
_exptl_absorpt_correction_type   'gaussian integration (10 x 10 x 10)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_description       parallelepiped
_exptl_crystal_size_max          '0.38 (100,\=100)'
_exptl_crystal_size_mid          '0.19 (0\=10,011)'
_exptl_crystal_size_min          '0.11 (001,00\=1)'
_refine_diff_density_max         0.55
_refine_diff_density_min         -0.65
_refine_ls_extinction_coef       1.136(18)
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_obs   1.64
_refine_ls_number_parameters     820
_refine_ls_number_reflns         6993
_refine_ls_R_factor_obs          0.037
_refine_ls_shift/esd_max         0.19
_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         0.038
_reflns_number_observed          6993
_reflns_number_total             9862
_reflns_observed_criterion       I>=3\s(I)
_cod_data_source_file            bk1035.cif
_cod_data_source_block           bk1035b
_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               2101400