Mercury Bis(phenyltellurolate) as a Precursor for the Synthesis of Binary and Ternary Nanoclusters
Davi F. Back; Gelson N. M. de Oliveira; Robert A. Burrow; Ernesto E. Castellano; Ulrich Abram; Ernesto S. Lang; Inorganic Chemistry 46 (2007) 2356–2358; doi:10.1021/ic070006q

data_4308051
_publ_section_title
;
Mercury Bis(phenyltellurolate) as a Precursor for the Synthesis of Binary
and Ternary Nanoclusters
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2356
_journal_page_last               2358
_journal_paper_doi               10.1021/ic070006q
_journal_volume                  46
_journal_year                    2007
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C90 H60 Cl4 Hg8 N6 Ni O6 Te13'
_chemical_formula_sum            'C90 H60 Cl4 Hg8 N6 Ni O6 Te13'
_chemical_formula_weight         4785.47
_chemical_name_systematic
;
 [(PhTe)12Hg8TeCl4][NiDMF6]
;
_space_group_IT_number           219
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'F -4a 2 3'
_symmetry_space_group_name_H-M   'F -4 3 c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2006-06-24T12:06:49-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   28.6613(9)
_cell_length_b                   28.6613(9)
_cell_length_c                   28.6613(9)
_cell_measurement_reflns_used    83
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      2
_cell_volume                     23544.4(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2/BIS/COSMO'
_computing_data_reduction        'Bruker SAINT/SADABS'
_computing_molecular_graphics    'Crysal Impact Diamond 3'
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0891
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            83241
_diffrn_reflns_theta_full        27.98
_diffrn_reflns_theta_max         27.98
_diffrn_reflns_theta_min         1.42
_exptl_absorpt_coefficient_mu    13.841
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.4895
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow-green
_exptl_crystal_density_diffrn    2.7
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             16816
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.859
_refine_diff_density_min         -4.558
_refine_diff_density_rms         0.854
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.03(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.344
_refine_ls_hydrogen_treatment    'riding model SHELXL97(Sheldrick, 1997)'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     62
_refine_ls_number_reflns         2386
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      2.246
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.038
_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^)+(0.0690P)^2^+454.9251P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1089
_refine_ls_wR_factor_ref         0.1523
_reflns_number_gt                1730
_reflns_number_total             2386
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic070006qsi20070102_053243.cif
_cod_data_source_block           tehgcl-ni
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_Hall     'F -4c 2 3'
_cod_database_code               4308051