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_4308048
_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         'C96 H80 Ag4 Hg6 Te16'
_chemical_formula_sum            'C96 H80 Ag4 Hg6 Te16'
_chemical_formula_weight         4910.22
_chemical_name_common            '(PhTe)16 Ag4 Hg6'
_chemical_name_systematic
;
 (PhTe)16 Ag4 Hg6
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_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             2006-03-07T21:32:21-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 113.40(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   28.961(1)
_cell_length_b                   15.597(1)
_cell_length_c                   26.911(1)
_cell_measurement_reflns_used    184
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2.6
_cell_volume                     11156.1(12)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      -0.1109
_diffrn_orient_matrix_UB_12      0.41166E-2
_diffrn_orient_matrix_UB_13      0.248855E-1
_diffrn_orient_matrix_UB_21      0.2542E-2
_diffrn_orient_matrix_UB_22      0.578557E-1
_diffrn_orient_matrix_UB_23      -0.754128E-1
_diffrn_orient_matrix_UB_31      -0.113568E-1
_diffrn_orient_matrix_UB_32      -0.900008E-1
_diffrn_orient_matrix_UB_33      -0.20854E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0613
_diffrn_reflns_av_unetI/netI     0.0538
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            42102
_diffrn_reflns_theta_full        26.05
_diffrn_reflns_theta_max         26.05
_diffrn_reflns_theta_min         2.63
_exptl_absorpt_coefficient_mu    13.05
_exptl_absorpt_correction_T_max  0.3035
_exptl_absorpt_correction_T_min  0.1614
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SORTAV
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.923
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             8624
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_refine_diff_density_max         3.85
_refine_diff_density_min         -3.172
_refine_diff_density_rms         0.275
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0
_refine_ls_extinction_coef       0.00035(3)
_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    'riding model by SHELXL-97(Sheldrick, 1997)'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     428
_refine_ls_number_reflns         19481
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_gt           0.06
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1200P)^2^+57.1617P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1651
_refine_ls_wR_factor_ref         0.1764
_reflns_number_gt                17062
_reflns_number_total             19481
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic070006qsi20070102_053126.cif
_cod_data_source_block           s93
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_cell_volume        11156.1(9)
_cod_original_sg_symbol_Hall     'C -2yc '
_cod_database_code               4308048