Symmetry of Metal Chelates
Charles L. Perrin; Yeong-Joon Kim; Inorganic Chemistry 39 (2000) 3902–3910; doi:10.1021/ic000382+

data_4327628
_publ_section_title
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 Symmetry of Metal Chelates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3902
_journal_page_last               3910
_journal_paper_doi               10.1021/ic000382+
_journal_volume                  39
_journal_year                    2000
_chemical_compound_source        'synthesized by Yeong-Joon Kim'
_chemical_formula_structural     Ph3SnOCH=CPhCH=O
_chemical_formula_sum            'C27 H22 O2 Sn'
_chemical_formula_weight         497.14
_chemical_melting_point          507(1)
_chemical_name_common            (2-phenylmalonaldehydato)triphenyltin
_chemical_name_systematic
;
(2-formyl-2-phenyl-1-ethenoxy)triphenyltin
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 92.50
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.512(5)
_cell_length_b                   16.656(8)
_cell_length_c                   14.724(6)
_cell_measurement_temperature    296(2)
_cell_volume                     2330.5(19)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measurement_device       'Siemens P4'
_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  0.0175
_diffrn_reflns_av_sigmaI/netI    0.0248
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5660
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.85
_diffrn_standards_interval_count 50
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.115
_exptl_absorpt_correction_T_max  0.8519
_exptl_absorpt_correction_T_min  0.7485
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.519
_refine_diff_density_min         -0.642
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.051
_refine_ls_goodness_of_fit_obs   1.076
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         5356
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_restrained_S_obs      1.076
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_obs          0.0402
_refine_ls_shift/esd_max         0.004
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0521P)^2^+1.9618P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1120
_refine_ls_wR_factor_obs         0.0989
_reflns_number_observed          4031
_reflns_number_total             5356
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic0003822B_3.cif
_cod_data_source_block           e
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0521P)^2^+1.9618P] 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^)+(0.0521P)^2^+1.9618P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               4327628