Structure of ethyl (<i>Z</i>)-4-(chlorodimethyl-stannyl)-6-hydroxy-7-oxo-6,7-diphenyl-3-heptenoate
Preut, H.; Dornseifer, N. M.; Mitchell, T. N.; Acta Crystallographica Section C 48 (1992) 1551–1553; doi:10.1107/S0108270192005705

data_2000723
_publ_contact_author
;
       Dr. Hans Preut
       Fachbereich Chemie Universit\"at Dortmund
       Postfach 500500
       Otto-Hahn-Strasse 6
       D-4600 Dortmund 50
       Germany
;
_publ_section_title
;Structure of ethyl
 (<i>Z</i>)-4-(chlorodimethyl-stannyl)-6-hydroxy-7-oxo-6,7-diphenyl-3-heptenoate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1551
_journal_page_last               1553
_journal_paper_doi               10.1107/S0108270192005705
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'C23 H27 Cl O4 Sn'
_chemical_formula_sum            'C23 H27 Cl O4 Sn'
_chemical_formula_weight         521.61
_chemical_melting_point          401.0(10)
_chemical_name_systematic
;
Ethyl (Z)-4-(chlorodimethylstannyl)-6-hydroxy-7-oxo-
6,7-diphenyl-3-heptenoate
;
_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
;
     text program nroff under UNIX
;
_cell_angle_alpha                71.59(2)
_cell_angle_beta                 84.88(2)
_cell_angle_gamma                73.50(2)
_cell_formula_units_Z            2
_cell_length_a                   8.321(3)
_cell_length_b                   10.271(3)
_cell_length_c                   15.313(4)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293.0(10)
_cell_measurement_theta_max      14.6
_cell_measurement_theta_min      8.1
_cell_volume                     1190.6(7)
_computing_cell_refinement       'Nicolet R3m/V software'
_computing_data_collection       'Nicolet R3m/V software, release 4.11'
_computing_data_reduction        'Nicolet R3m/V software'
_computing_publication_material
;
          PARST (Nardelli, 1983), PLATON (Spek, 1982),
          MISSYM (Le Page, 1987), PCK83 (Williams, 1984)
;
_computing_structure_refinement
;
       SHELXTL-Plus
;
_computing_structure_solution
;
Patterson function with SHELXTL-Plus (Sheldrick, 1987)
;
_diffrn_ambient_temperature      293.0(10)
_diffrn_measurement_device       'Nicolet R3m/V'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.035
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6405
_diffrn_reflns_reduction_process
;
       Lorentz-polarization correction,
       absorption correction, data averaged
;
_diffrn_reflns_theta_max         22.5
_diffrn_reflns_theta_min         1.0
_exptl_absorpt_coefficient_mu    1.21
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  1.00
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.3
_refine_diff_density_min         -0.6
_refine_ls_abs_structure_details
;
;
_refine_ls_goodness_of_fit_obs   0.8672
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     263
_refine_ls_number_reflns         2573
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_obs          0.0323
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.0005
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/[\s^2^(F)+0.000841F^2^]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0435
_refine_ls_wR_factor_obs         0.0388
_reflns_number_observed          2573
_reflns_number_total             3124
_reflns_observed_criterion       refl_observed_if_F>_4.0_sigma(F)
_cod_data_source_file            ka1011.cif
_cod_data_source_block           default
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '400-402 K' was changed to
'401.0(10)' - the average value was taken and precision was
estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '400-402 K' was changed to
'401.0(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:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(F)+0.000841F^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^2^(F)+0.000841F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2000723