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

data_4327626
_publ_section_title
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 Symmetry of Metal Chelates
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_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     '(C2H5)3NH+ OCHCPhCHO-'
_chemical_formula_sum            'C30 H46 N2 O4'
_chemical_formula_weight         498.69
_chemical_name_common
'triethylamine salt of 2-hydroxy-2-phenylpropenal anion'
_chemical_name_systematic
;
triethylammonium 2-formyl-2-phenyl-1-ethenoxide
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 108.69
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.534(6)
_cell_length_b                   8.592(3)
_cell_length_c                   21.152(7)
_cell_measurement_temperature    188(2)
_cell_volume                     2846.4(17)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      188(2)
_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  0.0237
_diffrn_reflns_av_sigmaI/netI    0.0320
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3352
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    0.076
_exptl_crystal_density_diffrn    1.164
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.227
_refine_diff_density_min         -0.166
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       0.0126(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.006
_refine_ls_goodness_of_fit_obs   1.011
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         3268
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_restrained_S_obs      1.011
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_obs          0.0452
_refine_ls_shift/esd_max         0.259
_refine_ls_shift/esd_mean        0.038
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0439P)^2^+2.5901P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1162
_refine_ls_wR_factor_obs         0.0998
_reflns_number_observed          2432
_reflns_number_total             3269
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic0003822B_1.cif
_cod_data_source_block           g
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0439P)^2^+2.5901P] 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^)+(0.0439P)^2^+2.5901P] 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               4327626