Dichlorodimethylbis(3-methyladenine-<i>N</i>^7^)tin(IV)
Hazell, A.; Ouyang, J.; Khoo, L. E.; Acta Crystallographica Section C 53 (1997) 406–408; doi:10.1107/S0108270196015132

data_2006025
_publ_contact_author
;  Alan Hazell
Department of Chemistry
Aarhus University
Langelandsgade 140
DK-8000 \%Arhus C
Denmark
;
_publ_section_title
;
 Dichlorodimethylbis(3-methyladenine-<i>N</i>^7^)tin(IV)
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              406
_journal_page_last               408
_journal_paper_doi               10.1107/S0108270196015132
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         '[Sn Cl2 (C H3)2 (C6 H7 N5)2]'
_chemical_formula_sum            'C14 H20 Cl2 N10 Sn'
_chemical_formula_weight         518.0
_chemical_melting_point          297.0(10)
_chemical_name_systematic
;
bis(3-methyladenine)dichlorodimethyltin(IV)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.0
_cell_angle_beta                 113.078(14)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   7.435(2)
_cell_length_b                   18.709(3)
_cell_length_c                   7.5618(13)
_cell_measurement_reflns_used    60
_cell_measurement_temperature    294
_cell_measurement_theta_max      15.95
_cell_measurement_theta_min      12.00
_cell_volume                     967.7(4)
_computing_cell_refinement       MAD
_computing_data_collection       'MAD (Allibon, 1995)'
_computing_data_reduction        'KRYSTAL (Hazell, 1995)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996), KRYSTAL'
_computing_publication_material  KRYSTAL
_computing_structure_refinement  'Modified ORFLS (1962), KRYSTAL'
_computing_structure_solution    'SIR92 (Altomare et al., 1994), KRYSTAL'
_diffrn_ambient_temperature      294
_diffrn_measurement_device       'Huber four-circle diffractometer'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'x-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.079
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1978
_diffrn_reflns_reduction_process 1899
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        3
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.619
_exptl_absorpt_correction_T_max  0.766
_exptl_absorpt_correction_T_min  0.347
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.778
_exptl_crystal_density_meas      ?
_exptl_crystal_description       tabular
_exptl_crystal_F_000             516
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.70
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.2(2)
_refine_diff_density_min         -1.5(2)
_refine_ls_extinction_coef       1.0(3)\\times10^3^
_refine_ls_extinction_method
'B -- C type 1 Lorentzian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_obs   1.81
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         1658
_refine_ls_R_factor_obs          0.043
_refine_ls_shift/esd_max         0.028
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/{[\s~cs~(F^2^)+1.03F^2^]^1/2^-|F|}^2^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.054
_reflns_number_observed          1658
_reflns_number_total             1761
_reflns_observed_criterion       I>0
_cod_data_source_file            ab1424.cif
_cod_data_source_block           h43
_cod_depositor_comments
;
 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-19

The following automatic conversions were performed:

'_chemical_melting_point' value '296-298' was changed to '297.0(10)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2006025