Chloro{2-[2-(dimethylamino)ethyliminomethyl]phenol}triphenyltin(IV) Benzene Hemisolvate, [SnCl(C~6~H~5~)~3~(C~11~H~16~N~2~O)].0.5C~6~H~6~
Hazell, A.; Hu, H.; Khoo, L. E.; Acta Crystallographica Section C 52 (1996) 873–876; doi:10.1107/S0108270195014107

data_2004774
_publ_section_title
;
 Chloro{2-[2-(dimethylamino)ethyliminomethyl]phenol}triphenyltin(IV)
 Benzene Hemisolvate, [SnCl(C~6~H~5~)~3~(C~11~H~16~N~2~O)].0.5C~6~H~6~
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              873
_journal_page_last               876
_journal_paper_doi               10.1107/S0108270195014107
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac
'[Sn Cl (C6 H5 )3 (C11 H16 N2 O ) ] , 0.5C6 H6'
_chemical_formula_moiety         '[Sn Cl (C6 H5 )3 C11 H16 N2 O ) ]2 , C6 H6'
_chemical_formula_sum            'C64 H68 Cl2 N4 O2 Sn2'
_chemical_formula_weight         616.80
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 109.721(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.0989(22)
_cell_length_b                   10.4699(18)
_cell_length_c                   17.7115(24)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    294
_cell_measurement_theta_max      14.60
_cell_measurement_theta_min      10.06
_cell_volume                     2984.8(8)
_computing_cell_refinement       MAD
_computing_data_collection       'MAD (Allibon, 1995)'
_computing_data_reduction        'KRYSTAL (Hazell, 1995)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976); KRYSTAL'
_computing_structure_refinement  KRYSTAL
_computing_structure_solution    'SIR92 (Altmore et al., 1994); KRYSTAL'
_diffrn_measurement_device       'Huber four-circle'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.019
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5444
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.973
_exptl_absorpt_correction_T_max  0.705
_exptl_absorpt_correction_T_min  0.603
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.34
_refine_diff_density_max         0.62(7)
_refine_diff_density_min         -0.33(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.968
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     470
_refine_ls_number_reflns         3489
_refine_ls_R_factor_obs          0.033
_refine_ls_shift/esd_max         0.10
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/{[\s~cs~(F^2^)+1.03F^2^]^1/2^-|F|}'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.042
_reflns_number_observed          3489
_reflns_number_total             5254
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            ka1159.cif
_cod_data_source_block           ka1159a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '
1/{[\s~cs~(F^2^)+1.03F^2^]^1/2^-|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~cs~(F^2^)+1.03F^2^]^1/2^-|F|}'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2984.8(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2004774