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_4332431
_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            'Br2 Ni5 O12 Se4'
_chemical_formula_weight         961.21
_chemical_name_systematic
; 
 ? 
;
_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_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                68.017(16)
_cell_angle_beta                 74.181(16)
_cell_angle_gamma                81.465(19)
_cell_formula_units_Z            1
_cell_length_a                   6.430(3)
_cell_length_b                   7.632(3)
_cell_length_c                   7.658(3)
_cell_measurement_temperature    293(2)
_cell_volume                     334.8(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0413
_diffrn_reflns_av_sigmaI/netI    0.0615
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2597
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.30
_diffrn_standards_decay_%        <1.0%
_exptl_absorpt_coefficient_mu    23.798
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.279
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    4.767
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       brick
_exptl_crystal_F_000             442
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.377
_refine_diff_density_min         -2.575
_refine_diff_density_rms         0.402
_refine_ls_extinction_coef       0.112(4)
_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   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     107
_refine_ls_number_reflns         1509
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0393
_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^)+(0.0477P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0940
_refine_ls_wR_factor_ref         0.0975
_reflns_number_gt                1263
_reflns_number_total             1509
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060356xsup1.cif
_cod_data_source_block           Ni5(SeO3)4Br2
_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        334.8(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4332431