New Members in the Nin+1(QO3)nX2Family: Unusual 3D Network Based on Ni4ClO3Cubane-like Clusters in Ni7(TeO3)6Cl2
Jiang, Hai-Long; Mao, Jiang-Gao; Inorganic Chemistry 45 (2006) 7593–7599; doi:10.1021/ic060356x

data_4332432
_publ_section_title
;
 New Members in the Nin+1(QO3)nX2Family:&#x00A0; Unusual 3D Network Based
 on Ni4ClO3Cubane-like Clusters in Ni7(TeO3)6Cl2
;
_journal_issue                   19
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7593
_journal_page_last               7599
_journal_paper_doi               10.1021/ic060356x
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'Cl2 Ni7 O18 Te6'
_chemical_formula_weight         1535.47
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   11.151(4)
_cell_length_b                   11.151(4)
_cell_length_c                   13.450(6)
_cell_measurement_temperature    293(2)
_cell_volume                     1448.4(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       'narrow frame method'
_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  0.0593
_diffrn_reflns_av_sigmaI/netI    0.0316
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            3760
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         3.65
_diffrn_standards_decay_%        <1.0%
_exptl_absorpt_coefficient_mu    15.926
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.557
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    5.281
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       brick
_exptl_crystal_F_000             2058
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.282
_refine_diff_density_min         -4.069
_refine_diff_density_rms         0.650
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.323
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     51
_refine_ls_number_reflns         739
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.323
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0314
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0396P)^2^+10.4355P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0799
_refine_ls_wR_factor_ref         0.0807
_reflns_number_gt                719
_reflns_number_total             739
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060356xsup2.cif
_cod_data_source_block           Ni7(TeO3)6Cl2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multi scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1448.4(9)
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               4332432