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_4308050
_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 Te13, Co C18 N6 O6
;
_chemical_formula_sum            'C108 H60 Cl4 Co Hg8 N6 O6 Te13'
_chemical_formula_weight         5001.97
_chemical_name_common            CLUSTER-2
_chemical_name_systematic
;
Cluster Co-Hg-Te 
;
_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             2006-03-18T16:26:40-00:00
_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    143
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29
_cell_measurement_theta_min      3.1
_cell_volume                     23544.4(13)
_computing_cell_refinement       'Bruker APEX-II - software'
_computing_data_collection       'Bruker APEX-II'
_computing_data_reduction        'Bruker APEX-II - software'
_computing_molecular_graphics    'ORTEPII (Farrugia, 2004)'
_computing_publication_material  'WINGX (Farrugia, 2002)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_unetI/netI     0.048
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6158
_diffrn_reflns_theta_full        24.52
_diffrn_reflns_theta_max         24.52
_diffrn_reflns_theta_min         1.42
_exptl_absorpt_coefficient_mu    13.829
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.653274
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   DIFABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.822
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             17672
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.992
_refine_diff_density_min         -2.469
_refine_diff_density_rms         0.881
_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   1.32
_refine_ls_hydrogen_treatment    'riding model SHELXL-97(Sheldrick, 1997)'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     71
_refine_ls_number_reflns         1614
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.32
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0343
_refine_ls_shift/su_max          1.22
_refine_ls_shift/su_mean         0.111
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0933P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0954
_refine_ls_wR_factor_ref         0.1633
_reflns_number_gt                1341
_reflns_number_total             1614
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic070006qsi20070102_053221.cif
_cod_data_source_block           tehgcl
_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 

2021-08-29
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_weight         1250.47
_cod_original_formula_moiety         'C27 H15 Cl Co0.25 Hg2 N1.50 O1.50 Te3.25'
_cod_original_formula_units_Z            32
_cod_original_sg_symbol_Hall     'F -4c 2 3'
_cod_original_formula_sum        'C27 H15 Cl Co0.25 Hg2 N1.50 O1.50 Te3.25'
_cod_database_code               4308050