Butyldichlorophenyltin‒1,2-Bis(diphenylphosphoryl)ethane (1/1)
Ng, S. W.; Kumar Das, V. G.; Acta Crystallographica Section C 52 (1996) 1367–1369; doi:10.1107/S0108270196001904

data_2005027
_publ_section_title
;
 Butyldichlorophenyltin--1,2-Bis(diphenylphosphoryl)ethane (1/1)
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1367
_journal_page_last               1369
_journal_paper_doi               10.1107/S0108270196001904
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac
;
[Sn Cl2(C4 H9)(C6 H5)(C26 H24 O2 P2)]
;
_chemical_formula_moiety
'[SnCl~2~(C~10~H~14~)] [P~2~O~2~(C~26~H~24~)]'
_chemical_formula_sum            'C36 H38 Cl2 O2 P2 Sn'
_chemical_formula_weight         754.19
_chemical_name_systematic
;
 butyldiichlorophenyltin.1,2-(diphenylphosphoryl)ehtane
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                78.839(8)
_cell_angle_beta                 65.036(5)
_cell_angle_gamma                86.203(9)
_cell_formula_units_Z            1
_cell_length_a                   9.1876(6)
_cell_length_b                   9.5930(10)
_cell_length_c                   11.0473(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      13.0
_cell_measurement_theta_min      12.0
_cell_volume                     865.88(13)
_computing_cell_refinement       CAD4-VAX/PC
_computing_data_collection       'CAD4-VAX/PC (Enraf-Nonius Delft, 1988)'
_computing_data_reduction
'NRCVAX (Gabe, Le Page, Charland, Lee & White (1989)'
_computing_molecular_graphics    'ZORTEP (Zsolnai & Pritzkow, 1994)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  SHELXL93
_computing_structure_solution
'Difference Fourier in SHELXL93 (Sheldrick, 1993)'
_diffrn_ambient_temperature      300(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0076
_diffrn_reflns_av_sigmaI/netI    0.0211
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4217
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.07
_diffrn_standards_decay_%        1.4
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.015
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9716
_exptl_absorpt_correction_type   '\y-scan (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.601
_refine_diff_density_min         -0.768
_refine_ls_extinction_coef       'not refined'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.063
_refine_ls_goodness_of_fit_obs   1.114
_refine_ls_hydrogen_treatment    'U(H) = 1.5U~eq~(C)'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         3968
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.062
_refine_ls_restrained_S_obs      1.112
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_obs          0.0407
_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^)+(0.0618P)^2^+0.2538P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1091
_refine_ls_wR_factor_obs         0.1006
_reflns_number_observed          3138
_reflns_number_total             3968
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            kh1077.cif
_cod_data_source_block           kh1077
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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 '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 'calc w =
1/[\s^2^(Fo^2^)+(0.0618P)^2^+0.2538P] 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^)+(0.0618P)^2^+0.2538P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        865.9(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2005027