Structure and spectroscopy of Tb[Au(CN)2]3.3H2O.
Tanner, Peter A.; Zhou, Xianju; Wong, Wing-Tak; Kratzer, Cornelius; Yersin, Hartmut; The journal of physical chemistry. B 109 (2005) 13083–13090; doi:10.1021/jp047554z

data_1506387
_publ_section_title
;
 Structure and spectroscopy of Tb[Au(CN)2]3.3H2O.
;
_journal_issue                   27
_journal_name_full               'The journal of physical chemistry. B'
_journal_page_first              13083
_journal_page_last               13090
_journal_paper_doi               10.1021/jp047554z
_journal_volume                  109
_journal_year                    2005
_chemical_formula_moiety         'C6 H6 Au3 N6 O3 Tb '
_chemical_formula_sum            'C6 H6 Au3 N6 O3 Tb'
_chemical_formula_weight         959.98
_space_group_IT_number           193
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      193
_symmetry_space_group_name_Hall  '-P 6c 2'
_symmetry_space_group_name_H-M   'P 63/m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   6.6220(10)
_cell_length_b                   6.6220(10)
_cell_length_c                   18.147(3)
_cell_measurement_reflns_used    4716
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.0
_cell_volume                     689.15(19)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        CrystalStructure
_computing_molecular_graphics    'ORTEP-II(Johnson, 1976)'
_computing_publication_material  'CrystalStructure Ver. 3.5.1'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    'DIRDIF99 (PATTY)'
_diffrn_measured_fraction_theta_full 0.9361
_diffrn_measured_fraction_theta_max 0.9361
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.039
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            4716
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_exptl_absorpt_coefficient_mu    37.013
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    4.626
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             820.00
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.04
_refine_diff_density_max         3.42
_refine_diff_density_min         -4.20
_refine_ls_extinction_coef       28.5(25)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     26
_refine_ls_number_reflns         248
_refine_ls_R_factor_gt           0.0410
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 1/[0.0002Fo^2^ + 1.0000\s(Fo^2^) + 0.9000]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0450
_reflns_number_gt                247
_reflns_number_total             369
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            jp047554zsi20040607_044846.cif
_cod_data_source_block           '_wt0891wb'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'hexgonal' was replaced with
'hexagonal' value as specified in the replacement file
'/home/robertas/cod-tools/perl-scripts/inputs/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        689.2(2)
_cod_original_sg_symbol_Hall     '-P 6c'
_cod_original_sg_symbol_H-M      'P 63/m c m '
_cod_original_formula_sum        'C6 H6 Au3 N6 O3 Tb '
_cod_database_code               1506387