Synthesis, crystal structure, and optical characteristics of [Pd2Hg4Cl6{Te(DMB)}6]·2DMF, [HgClTe(DMB)]4, and the ring-forming cluster [Pd12(TePh)24]·2DMF
Tirloni, Barbara; Lang, Ernesto Schulz; de Oliveira, Gelson Manzoni; Piquini, Paulo; Hörner, Manfredo; New Journal of Chemistry 38 (2014) 2394–; doi:10.1039/c3nj01455j

data_7054202
_publ_section_title
;
 Synthesis, crystal structure, and optical characteristics of
 [Pd2Hg4Cl6{Te(DMB)}6]&#x00B7;2DMF, [HgClTe(DMB)]4, and the ring-forming
 cluster [Pd12(TePh)24]&#x00B7;2DMF
;
_journal_issue                   6
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2394
_journal_paper_doi               10.1039/c3nj01455j
_journal_volume                  38
_journal_year                    2014
_chemical_formula_moiety         'C16 H18 Cl2 Hg2 O4 Te2'
_chemical_formula_sum            'C16 H18 Cl2 Hg2 O4 Te2'
_chemical_formula_weight         1001.58
_chemical_name_systematic
;
[Hg4Cl4(Te(2,6-OCH3)2C6H3)4]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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      2.4
_audit_creation_date             2012-09-04T21:33:28-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 114.2910(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.62190(10)
_cell_length_b                   12.33030(10)
_cell_length_c                   14.26600(10)
_cell_measurement_reflns_used    8660
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.14
_cell_measurement_theta_min      2.88
_cell_volume                     2184.01(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2/BIS/COSMO'
_computing_data_reduction        'Bruker SAINT/SADABS'
_computing_molecular_graphics    'Crystal Impact Diamond 3'
_computing_publication_material  'Bruker APEX2/XCIF'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'Bruker XS'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_av_unetI/netI     0.0218
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            22911
_diffrn_reflns_theta_full        29.63
_diffrn_reflns_theta_max         29.63
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    16.923
_exptl_absorpt_correction_T_max  0.3838
_exptl_absorpt_correction_T_min  0.0919
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
 XPREP (Bruker, 2006) was used to perform the
 numeric absorption correction based on the face-indexed crystal size.
 SADABS (Bruker 2007) performed additional data scaling and corrections.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    3.046
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.982
_refine_diff_density_min         -0.696
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         6133
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0199
_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^)+(0.0153P)^2^+1.4585P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0385
_refine_ls_wR_factor_ref         0.0413
_reflns_number_gt                5155
_reflns_number_total             6133
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c3nj01455j2.cif
_cod_data_source_block           comp-3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Gaussian'
changed to 'gaussian' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7054202