Structure and Magnetic Properties of the Spin-1/2-Based Honeycomb NaNi2BiO6-δ and Its Hydrate NaNi2BiO6-δ·1.7H2O.
Seibel, Elizabeth M.; Roudebush, John H.; Ali, Mazhar N.; Ross, K. A.; Cava, R. J.; Inorganic chemistry 53 (2014) 10989–10995; doi:10.1021/ic501390r

data_4341187
_publ_section_title
;
 Structure and Magnetic Properties of the Spin-1/2-Based Honeycomb
 NaNi2BiO6-\d and Its Hydrate NaNi2BiO6-\d&#x00B7;1.7H2O.
;
_journal_issue                   20
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10989
_journal_page_last               10995
_journal_paper_doi               10.1021/ic501390r
_journal_volume                  53
_journal_year                    2014
_chemical_absolute_configuration ' '
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_chemical_enantioexcess_bulk_technique ' '
_chemical_enantioexcess_crystal  0
_chemical_enantioexcess_crystal_technique ' '
_chemical_formula_analytical     NaNi2BiO5.66
_chemical_formula_iupac          NaNi2BiO5.66
_chemical_formula_moiety         NaNi2BiO5.66
_chemical_formula_sum            'Bi Na Ni2 O5.66'
_chemical_formula_weight         439.38
_chemical_melting_point          0
_chemical_name_common            'Sodium Nickel Bismuth'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           162
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_symmetry_Int_Tables_number      162
_symmetry_space_group_name_Hall  '-P 3 2'
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_atom_sites_solution_hydrogens   undef
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-08-18T15:31:52-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
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_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
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_cell_length_b                   5.220(3)
_cell_length_c                   5.705(5)
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_cell_volume                     134.63(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Area Detector'
_diffrn_measurement_method       'Full Sphere'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_Laue_measured_fraction_full 0
_diffrn_reflns_Laue_measured_fraction_max 0
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            471
_diffrn_reflns_point_group_measured_fraction_full 0
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_diffrn_reflns_theta_max         27.97
_diffrn_reflns_theta_min         4.51
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    39.55
_exptl_absorpt_correction_T_max  0
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_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
        Bruker APEX II
;
_exptl_crystal_colour            'Orange Brown'
_exptl_crystal_density_diffrn    5.426
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Hexagonal Plate'
_exptl_crystal_F_000             195.1
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_crystal_size_rad          0
_exptl_transmission_factor_max   0.6622
_exptl_transmission_factor_min   0.2261
_refine_diff_density_max         1.25
_refine_diff_density_min         -0.823
_refine_diff_density_rms         0.264
_refine_ls_extinction_coef       0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.108
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     14
_refine_ls_number_reflns         106
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0229
_refine_ls_R_factor_gt           0.0229
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0294P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0505
_refine_ls_wR_factor_ref         0.0503
_reflns_number_gt                106
_reflns_number_total             106
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic501390r_si_001.cif
_cod_data_source_block           liz151redo100k_p3bar1mscaled
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Numerical' changed to
'numerical' according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4341187.cif.
;
_cod_original_cell_volume        134.6(3)
_cod_original_sg_symbol_H-M      P-31m
_cod_database_code               4341187