trigonal-Planar Zinc(II) and Cadmium(II) Tris(phenoxide) Complexes
Donald J. Darensbourg; Sharon A. Niezgoda; Jennifer D. Draper; Joseph H. Reibenspies; Inorganic Chemistry 38 (1999) 1356–1359; doi:10.1021/ic9805325

data_4321822
_publ_section_title
;
 trigonal-Planar Zinc(II) and Cadmium(II) Tris(phenoxide) Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1356
_journal_page_last               1359
_journal_paper_doi               10.1021/ic9805325
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C18 H15 Cd K O3'
_chemical_formula_weight         430.80
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                81.101(10)
_cell_angle_beta                 67.763(9)
_cell_angle_gamma                89.107(9)
_cell_formula_units_Z            8
_cell_length_a                   14.2168(14)
_cell_length_b                   14.3540(17)
_cell_length_c                   18.679(2)
_cell_measurement_temperature    193(2)
_cell_volume                     3482.0(7)
_computing_cell_refinement       'XSCANS (SIEMENS, 1995)'
_computing_data_collection       'XSCANS (SIEMENS, 1995)'
_computing_molecular_graphics    'XP (SIEMENS, 1990)'
_computing_publication_material  'CIFTAB (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_av_sigmaI/netI    0.0690
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12739
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.01
_diffrn_standards_decay_%        <1
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.504
_exptl_absorpt_correction_T_max  0.8244
_exptl_absorpt_correction_T_min  0.7133
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1712
_refine_diff_density_max         1.220
_refine_diff_density_min         -1.123
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.381
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     733
_refine_ls_number_reflns         12205
_refine_ls_number_restraints     586
_refine_ls_restrained_S_all      1.436
_refine_ls_R_factor_all          0.0930
_refine_ls_R_factor_gt           0.0675
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0741P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1680
_refine_ls_wR_factor_ref         0.1791
_reflns_number_gt                9463
_reflns_number_total             12205
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9805325.cif
_cod_data_source_block           dd326
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0741P)^2^+0.0000P] 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^)+(0.0741P)^2^+0.0000P] 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        3481.9(7)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4321822