Bis(2,6-di-<i>tert</i>-butylphenolato-κ<i>O</i>)tin
Barnhart, D.M.; Clark, D.L.; Watkin, J.G.; Acta Crystallographica Section C 50 (1994) 702–704; doi:10.1107/S0108270193010261

data_2009686
_publ_section_title
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 Bis(2,6-di-<i>tert</i>-butylphenolato-\k<i>O</i>)tin
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              702
_journal_page_last               704
_journal_paper_doi               10.1107/S0108270193010261
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C28 H42 O2 Sn'
_chemical_formula_weight         529.3
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           'SHELXTL-Plus (Sheldrick, 1991)'
_cell_angle_alpha                90.0
_cell_angle_beta                 94.760(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   13.767(2)
_cell_length_b                   13.849(2)
_cell_length_c                   13.865(2)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    203
_cell_measurement_theta_max      18
_cell_measurement_theta_min      14
_cell_volume                     2634.4(7)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       2\q-\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.012
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2675
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.990
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.883
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_description       parallelepiped
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.40
_refine_diff_density_min         -0.27
_refine_ls_extinction_coef       '\c = 0.00015(4)'
_refine_ls_extinction_method     'F* = F[1 + 0.002\cF^2^/sin(2\q)]^-1/4^'
_refine_ls_goodness_of_fit_obs   1.51
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     281
_refine_ls_number_reflns         2001
_refine_ls_R_factor_obs          0.0241
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F^2^
_refine_ls_weighting_details     'w = [\s^2^(F) + 0.0002F^2^]^-1^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0312
_reflns_number_observed          2001
_reflns_number_total             2253
_reflns_observed_criterion       F>4.0\s(F)
_cod_data_source_file            cr1074.cif
_cod_data_source_block           cr1074_structure_1_of_1
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = [\s^2^(F) + 0.0002F^2^]^-1^'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w = [\s^2^(F) +
0.0002F^2^]^-1^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2634.4(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2009686