Chlorotris(<i>m</i>-methoxyphenyl)tin(IV)
Wharf, I.; Lebuis, A.-M.; Acta Crystallographica Section C 52 (1996) 3025–3027; doi:10.1107/S0108270196012115

data_2005767
_publ_section_title
;
 Chlorotris(<i>m</i>-methoxyphenyl)tin(IV)
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              3025
_journal_page_last               3027
_journal_paper_doi               10.1107/S0108270196012115
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Sn Cl (C7 H7 O)3]'
_chemical_formula_moiety         'C21 H21 Cl O3 Sn'
_chemical_formula_structural     'C21 H21 Cl O3 Sn'
_chemical_formula_sum            'C21 H21 Cl O3 Sn'
_chemical_formula_weight         475.52
_chemical_name_common            Chlorotris(m-methoxyphenyl)Tin(IV)
_chemical_name_systematic
;
 Chlorotris(m-methoxyphenyl)Tin(IV)
;
_space_group_IT_number           146
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   16.0940(10)
_cell_length_b                   16.0940(10)
_cell_length_c                   6.7170(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17
_cell_measurement_theta_min      16
_cell_volume                     1506.7(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1985)
;
_computing_data_reduction
'NRCVAX DATRD2 (Gabe, Le Page Charland, Lee & White, 1989)'
_computing_molecular_graphics    'ORTEPII in NRCVAX (Johnson 1976)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Rigaku AFC6S'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.70930
_diffrn_reflns_av_R_equivalents  0.054
_diffrn_reflns_av_sigmaI/netI    0.0253
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            5910
_diffrn_reflns_theta_max         29.94
_diffrn_reflns_theta_min         2.53
_diffrn_standards_decay_%        1.5
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.422
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.68
_exptl_absorpt_correction_type
'\y scan (NRCVAX; Gabe, Le Page, Charland,  Lee & White, 1989)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'triangular prism'
_exptl_crystal_F_000             714
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.524
_refine_diff_density_min         -0.263
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.05(2)
_refine_ls_extinction_coef       0.0140(5)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.049
_refine_ls_goodness_of_fit_obs   1.048
_refine_ls_hydrogen_treatment    'H atoms riding (C-H = 0.93-0.96 \%A)'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     82
_refine_ls_number_reflns         1978
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.049
_refine_ls_restrained_S_obs      1.048
_refine_ls_R_factor_all          0.0246
_refine_ls_R_factor_obs          0.0244
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0301P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0522
_refine_ls_wR_factor_obs         0.0521
_reflns_number_observed          1971
_reflns_number_total             1978
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            fg1223.cif
_cod_data_source_block           fg1223
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

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 'none' 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 'calc w =
1/[\s^2^(Fo^2^)+(0.0301P)^2^] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0301P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      R3
_cod_database_code               2005767