The {Ni10Nb32} aggregate: a perspective on isopolyniobates as ligands.
Liang, Zhijie; Zhang, Dongdi; Wang, Haiying; Ma, Pengtao; Yang, Zongfei; Niu, Jingyang; Wang, Jingping; Dalton transactions (Cambridge, England : 2003) 45 (2016) 16173–16176; doi:10.1039/c6dt02575g

data_7040656
_publ_section_title
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 The {Ni10Nb32} aggregate: a perspective on isopolyniobates as ligands.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16173
_journal_page_last               16176
_journal_paper_doi               10.1039/c6dt02575g
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         '0.5(K28 Na12 Nb64 Ni20 O324), 21(O)'
_chemical_formula_sum            'H43 K14 Na6 Nb32 Ni10 O183'
_chemical_formula_weight         7216.90
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-I 2y'
_space_group_name_H-M_alt        'I 1 2/m 1'
_symmetry_space_group_name_Hall  '-I 2y'
_symmetry_space_group_name_H-M   'I 1 2/m 1'
_atom_sites_solution_primary     direct
_audit_creation_date             2015-09-26
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                90
_cell_angle_beta                 103.469(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.1399(14)
_cell_length_b                   24.824(2)
_cell_length_c                   25.190(3)
_cell_measurement_reflns_used    9299
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.47
_cell_measurement_theta_min      2.18
_cell_volume                     9206.8(16)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2008 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23133
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.249
_diffrn_reflns_theta_min         2.069
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.355
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5951
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0761 before and 0.0527 after correction.
The Ratio of minimum to maximum transmission is 0.7980.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.603
_exptl_crystal_description       block
_exptl_crystal_F_000             6862
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.25
_refine_diff_density_max         2.107
_refine_diff_density_min         -1.587
_refine_diff_density_rms         0.245
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     567
_refine_ls_number_reflns         8541
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0893
_refine_ls_R_factor_gt           0.0572
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0564P)^2^+430.1892P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1330
_refine_ls_wR_factor_ref         0.1646
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5917
_reflns_number_total             8541
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt02575g2.cif
_cod_data_source_block           njy1
_cod_depositor_comments          'Adding full bibliography for 7040656.cif.'
_cod_original_cell_volume        9206.8(17)
_cod_database_code               7040656
_shelx_estimated_absorpt_t_max   0.488
_shelx_estimated_absorpt_t_min   0.362
_olex2_refinement_description
;
1. Others
 Fixed Sof: K6(0.5) O20W(0.5) O21W(0.25) O22W(0.5)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'