Nonclassical Packing of Metal Dioximates. Superexchange through a Diamagnetic Metal Cation
Victor I. Ovcharenko; Sergei V. Fokin; Vladimir A. Reznikov; Vladimir N. Ikorskii; Galina V. Romanenko; Renad Z. Sagdeev; Inorganic Chemistry 37 (1998) 2104–2105; doi:10.1021/ic971523j

data_4322774
_publ_section_title
;
 Nonclassical Packing of Metal Dioximates. Superexchange through a
 Diamagnetic Metal Cation
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2104
_journal_page_last               2105
_journal_paper_doi               10.1021/ic971523j
_journal_volume                  37
_journal_year                    1998
_chemical_formula_sum            'C16 H26 N6 O6 Pd'
_chemical_formula_weight         504.83
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.91(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.079(2)
_cell_length_b                   11.329(2)
_cell_length_c                   12.078(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1039.4(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.836
_diffrn_measured_fraction_theta_max 0.836
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_av_sigmaI/netI    0.0405
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2173
_diffrn_reflns_theta_full        27.05
_diffrn_reflns_theta_max         27.05
_diffrn_reflns_theta_min         2.54
_exptl_absorpt_coefficient_mu    0.938
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             516
_refine_diff_density_max         0.483
_refine_diff_density_min         -0.291
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       0.0020(6)
_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_ref   1.098
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         2014
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0326
_refine_ls_shift/su_max          0.203
_refine_ls_shift/su_mean         0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0299P)^2^+1.0499P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0696
_refine_ls_wR_factor_ref         0.0802
_reflns_number_gt                1521
_reflns_number_total             2014
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic971523j_2.cif
_cod_data_source_block           f75n
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0299P)^2^+1.0499P] 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^)+(0.0299P)^2^+1.0499P] 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               4322774