The first trigonal planar transition metal-hydrogen complex in NaBaPdH3
Malin Olofsson; Mikael Kritikos; Dag Noréus; Inorganic Chemistry 37 (1998) 2900–2902; doi:10.1021/ic971386q

data_6000621
_publ_section_title
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 The first trigonal planar transition metal-hydrogen complex in NaBaPdH3
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2900
_journal_page_last               2902
_journal_paper_doi               10.1021/ic971386q
_journal_volume                  37
_journal_year                    1998
_chemical_formula_sum            'Ba H3 Na Pd'
_space_group_IT_number           194
_space_group_name_Hall           '-P 6c 2c'
_space_group_name_H-M_alt        'P 63/m m c'
_symmetry_cell_setting           hexagonal
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_formula_units_Z            2
_cell_length_a                   6.048(1)
_cell_length_b                   6.048(1)
_cell_length_c                   6.061(2)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      41.3
_cell_measurement_theta_min      36.1
_cell_volume                     192.0(1)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_measurement_device       'STOE 4-circle'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_sigmaI/netI    0.0140
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1134
_diffrn_reflns_theta_max         34.75
_diffrn_reflns_theta_min         3.89
_diffrn_standards_decay_%        6.2
_diffrn_standards_interval_time  240
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    14.666
_exptl_absorpt_correction_T_max  0.1909
_exptl_absorpt_correction_T_min  0.1187
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            darkred
_exptl_crystal_density_diffrn    4.650
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             232
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.15
_refine_diff_density_min         -2.24
_refine_diff_density_rms         0.29
_refine_ls_extinction_coef       .098(5)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.254
_refine_ls_goodness_of_fit_obs   1.248
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     10
_refine_ls_number_reflns         187
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.254
_refine_ls_restrained_S_obs      1.248
_refine_ls_R_factor_all          0.0221
_refine_ls_R_factor_obs          0.0197
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[s^2^(Fo^2^)+( 0.0281P)^2^+0.0153P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0421
_refine_ls_wR_factor_obs         0.0400
_reflns_number_gt                171
_reflns_number_total             187
_reflns_observed_criterion       >2sigma(I)
_cod_depositor_comments
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The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/[s^2^(Fo^2^)+(
0.0281P)^2^+0.0153P] 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^)+( 0.0281P)^2^+0.0153P] 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               6000621