Ternary Arsenide Ba0.8Hf12As17.7, a Variant of the Cr12P7 Structure Type with Inserted Arsenic Ribbons
Robert Lam; Arthur Mar; Inorganic Chemistry 37 (1998) 5364–5368; doi:10.1021/ic980545i

data_4323086
_publ_section_title
;
 Ternary Arsenide Ba0.8Hf12As17.7, a Variant of the Cr12P7 Structure Type
 with Inserted Arsenic Ribbons
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5364
_journal_page_last               5368
_journal_paper_doi               10.1021/ic980545i
_journal_volume                  37
_journal_year                    1998
_chemical_formula_sum            'As17.7 Ba0.8 Hf12'
_chemical_formula_weight         3577.85
_chemical_name_common            'barium hafnium arsenide'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/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                120.00
_cell_formula_units_Z            1
_cell_length_a                   14.9969(11)
_cell_length_b                   14.9969(11)
_cell_length_c                   3.5526(4)
_cell_measurement_reflns_used    38
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      14.2
_cell_measurement_theta_min      9.2
_cell_volume                     691.96(11)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      295(2)
_diffrn_measurement_device       'Siemens P4RA'
_diffrn_measurement_method       'theta-two theta'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1577
_diffrn_reflns_av_sigmaI/netI    0.1252
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            7115
_diffrn_reflns_theta_max         34.98
_diffrn_reflns_theta_min         1.57
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    67.059
_exptl_absorpt_correction_T_max  0.849
_exptl_absorpt_correction_T_min  0.763
_exptl_absorpt_correction_type   'face-indexed Gaussian-type'
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    8.617
_exptl_crystal_description       needle
_exptl_crystal_F_000             1498
_exptl_crystal_size_max          0.265
_exptl_crystal_size_mid          0.003
_exptl_crystal_size_min          0.003
_refine_diff_density_max         5.581
_refine_diff_density_min         -5.361
_refine_diff_density_rms         1.221
_refine_ls_extinction_coef       0.00131(13)
_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_all   1.060
_refine_ls_goodness_of_fit_obs   1.187
_refine_ls_matrix_type           full
_refine_ls_number_parameters     44
_refine_ls_number_reflns         1148
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_restrained_S_obs      1.187
_refine_ls_R_factor_all          0.1376
_refine_ls_R_factor_obs          0.0630
_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^)+(0.0356P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1175
_refine_ls_wR_factor_obs         0.0980
_reflns_number_observed          654
_reflns_number_total             1148
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic980545i.cif
_cod_data_source_block           Ba0.8Hf12As17.7
_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^)+(0.0356P)^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^)+(0.0356P)^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_database_code               4323086