Mono and trivalent thallium–sulfur interactions and their influence on the formation of nano thallium sulphide: single crystal X-ray structural and spectral studies on thallium(i)/(iii)–cyclohexylpiperazine dithiocarbamates
Ramalingam, Kuppukkannu; Rizzoli, Corrado; Sivagurunathan, Gurunathan Senthilkumar; New J. Chem. 40 (2016) 2489–; doi:10.1039/C5NJ02980E

data_7055305
_publ_section_title
;
 Mono and trivalent thallium--sulfur interactions and their influence on
 the formation of nano thallium sulphide: single crystal X-ray structural
 and spectral studies on thallium(i)/(iii)--cyclohexylpiperazine
 dithiocarbamates
;
_journal_issue                   3
_journal_name_full               'New J. Chem.'
_journal_page_first              2489
_journal_paper_doi               10.1039/C5NJ02980E
_journal_volume                  40
_journal_year                    2016
_chemical_formula_moiety         'C33 H57 N6 S6 Tl, C6 H6'
_chemical_formula_sum            'C39 H63 N6 S6 Tl'
_chemical_formula_weight         1012.68
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_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
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_atom_sites_solution_secondary   difmap
_audit_update_record
;
2015-12-22 deposited with the CCDC.
2016-01-11 downloaded from the CCDC.
;
_cell_angle_alpha                77.688(4)
_cell_angle_beta                 75.525(4)
_cell_angle_gamma                88.076(5)
_cell_formula_units_Z            2
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_cell_length_b                   14.477(4)
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_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
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_exptl_crystal_colour            yellow
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0724P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1095
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_reflns_number_gt                5452
_reflns_number_total             8469
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c5nj02980e2.cif
_cod_data_source_block           Tlchpzdtc3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7055304--7055305.cif.

The following automatic conversions were performed:

data name '_iucr_refine_instruction_details' was replaced with
'_iucr_refine_instructions_details' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_database_code               7055305