Nickel hexayttrium decaiodide, [NiY~6~]I~10~
Steinberg, Simon; Meyer, Gerd; Acta Crystallographica Section E 70 (2014) i26–; doi:10.1107/S1600536814009775

data_2239531
_publ_section_title
;
 Nickel hexayttrium decaiodide, [NiY~6~]I~10~
;
_journal_coeditor_code           HP2066
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i26
_journal_paper_doi               10.1107/S1600536814009775
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'Y6 Ni I10'
_chemical_formula_moiety         'I10 Ni Y6'
_chemical_formula_sum            'I10 Ni Y6'
_chemical_formula_weight         1861.17
_chemical_name_common            Y6NiI10
_chemical_name_systematic
;
Hexayttrium nickel decaiodide
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.056(6)
_cell_angle_beta                 105.096(6)
_cell_angle_gamma                107.540(5)
_cell_formula_units_Z            1
_cell_length_a                   9.4904(7)
_cell_length_b                   9.4990(7)
_cell_length_c                   7.5702(5)
_cell_measurement_reflns_used    7675
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.69
_cell_measurement_theta_min      2.31
_cell_volume                     613.06(8)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2003)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2003)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2003)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008) and local programs
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 'not measured'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Stoe IPDS 2T'
_diffrn_measurement_method       '\w and \f scans'
_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  0.1064
_diffrn_reflns_av_sigmaI/netI    0.0661
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            11699
_diffrn_reflns_theta_full        29.15
_diffrn_reflns_theta_max         29.15
_diffrn_reflns_theta_min         2.30
_diffrn_standards_decay_%        'not measured'
_diffrn_standards_interval_count 'not measured'
_diffrn_standards_interval_time  'not measured'
_diffrn_standards_number         'not measured'
_exptl_absorpt_coefficient_mu    27.350
_exptl_absorpt_correction_T_max  0.0842
_exptl_absorpt_correction_T_min  0.0312
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
[<i>X-SHAPE</i> (Stoe & Cie, 1999) and <i>X-RED</i> (Stoe & Cie,
2001)]
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.041
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedral
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.365
_refine_diff_density_min         -1.635
_refine_ls_extinction_coef       0.0065(3)
_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_ref   1.046
_refine_ls_matrix_type           full
_refine_ls_number_parameters     80
_refine_ls_number_reflns         3294
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0342
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0426P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0866
_refine_ls_wR_factor_ref         0.0910
_reflns_number_gt                2873
_reflns_number_total             3294
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            hp2066sup1.cf
_cod_data_source_block           I
_cod_database_code               2239531
_cod_database_fobs_code          2239531