Bonding Forces in Short Hydrogen Bonds. Crystal Structure of PdII(dpgH)2
Ronald F. See; Christopher J. Curtis; Kevin W. McConnell; Seethraman Santhanam; William M. Strub; Joseph W. Ziller; Inorganic Chemistry 36 (1997) 4151–4155; doi:10.1021/ic9701266

data_4324018
_publ_section_title
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 Bonding Forces in Short Hydrogen Bonds. Crystal Structure of PdII(dpgH)2
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4151
_journal_page_last               4155
_journal_paper_doi               10.1021/ic9701266
_journal_volume                  36
_journal_year                    1997
_chemical_formula_sum            'C28 H22 N4 O4 Pd'
_chemical_formula_weight         584.90
_chemical_name_systematic
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 ? 
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_space_group_IT_number           72
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-I 2 2c'
_symmetry_space_group_name_H-M   'I b a m'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.324(2)
_cell_length_b                   22.634(3)
_cell_length_c                   6.8811(7)
_cell_measurement_temperature    158(2)
_cell_volume                     2386.7(5)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      158(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  0.0355
_diffrn_reflns_av_sigmaI/netI    0.0472
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            1915
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.66
_exptl_absorpt_coefficient_mu    0.822
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_F_000             1184
_refine_diff_density_max         0.872
_refine_diff_density_min         -0.862
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.290
_refine_ls_goodness_of_fit_obs   1.423
_refine_ls_matrix_type           full
_refine_ls_number_parameters     143
_refine_ls_number_reflns         1490
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.639
_refine_ls_restrained_S_obs      1.423
_refine_ls_R_factor_all          0.0790
_refine_ls_R_factor_obs          0.0488
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+47.1059P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1358
_refine_ls_wR_factor_obs         0.1267
_reflns_number_observed          1105
_reflns_number_total             1490
_reflns_observed_criterion       >4sigma(I)
_cod_data_source_file            ic9701266.cif
_cod_data_source_block           pd_cnt3
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+47.1059P] 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^)+(0.0000P)^2^+47.1059P] 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_original_cell_volume        2386.6(5)
_cod_database_code               4324018