A Trigonal Prismatic Cluster Compound of Tin and Lithium: Structure of [{Sn(OCMe~2~C~6~H~4~)~2~}~3~Li~2~O].2HOCMe~2~Ph
Smith, G. D.; Fanwick, P. E.; Rothwell, I. P.; Acta Crystallographica Section C 51 (1995) 2501–2503; doi:10.1107/S0108270193012302

data_2004252
_publ_section_title
;
 A Trigonal Prismatic Cluster Compound of Tin and Lithium: Structure of
 [{Sn(OCMe~2~C~6~H~4~)~2~}~3~Li~2~O].2HOCMe~2~Ph
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2501
_journal_page_last               2503
_journal_paper_doi               10.1107/S0108270193012302
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C54 H60 Li2 O7 Sn3, 2(C9 H12 O1)'
_chemical_formula_sum            'C72 H84 Li2 O9 Sn3'
_chemical_formula_weight         1463.42
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_type_scat_source           'Cromer and Waber (1974)'
_cell_angle_alpha                90
_cell_angle_beta                 95.68(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.130(1)
_cell_length_b                   13.157(7)
_cell_length_c                   23.077(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    239
_cell_measurement_theta_max      21
_cell_measurement_theta_min      18
_cell_volume                     3362.7(18)
_diffrn_measurement_device       CAD-4
_diffrn_measurement_method       XX
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4651
_diffrn_reflns_theta_max         45
_diffrn_standards_decay_%        XX
_diffrn_standards_interval_time  83.33
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.162
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.627
_exptl_absorpt_correction_type   'empirical (DIFABS; Walker & Stuart, 1983)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.45
_exptl_crystal_description       Plate
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.38
_refine_diff_density_max         0.53
_refine_diff_density_min         XX
_refine_ls_goodness_of_fit_obs   1.244
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     389
_refine_ls_number_reflns         3354
_refine_ls_R_factor_obs          0.033
_refine_ls_shift/esd_max         0.27
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^F + (0.02F)^2^ + 1 - f]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.042
_reflns_number_observed          3354
_reflns_number_total             4651
_reflns_observed_criterion       F>3\s(F)
_cod_data_source_file            hu1067.cif
_cod_data_source_block           hu1067a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^F + (0.02F)^2^ + 1 - f]'
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 +
(0.02F)^2^ + 1 - f]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3362.8(9)
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_database_code               2004252