Tetrathiafulvalene-s-tetrazine: versatile platform for donor‒acceptor systems and multifunctional ligands
Pop, Flavia; Ding, Jie; Daku, Latévi Max Lawson; Hauser, Andreas; Avarvari, Narcis; RSC Advances 3 (2013) 3218–; doi:10.1039/c3ra21702g

data_7238892
_publ_section_title
;
 Tetrathiafulvalene-s-tetrazine: versatile platform for donor--acceptor
 systems and multifunctional ligands
;
_journal_issue                   10
_journal_name_full               'RSC Advances'
_journal_page_first              3218
_journal_paper_doi               10.1039/c3ra21702g
_journal_volume                  3
_journal_year                    2013
_chemical_formula_moiety         'C20 H15 Cl2 N7 S4 Zn'
_chemical_formula_sum            'C20 H15 Cl2 N7 S4 Zn'
_chemical_formula_weight         617.90
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
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_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 88.387(14)
_cell_angle_gamma                72.238(14)
_cell_formula_units_Z            2
_cell_length_a                   8.7852(17)
_cell_length_b                   9.2555(14)
_cell_length_c                   16.386(4)
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_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      3.9
_cell_volume                     1223.6(4)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       KappaCCD
_computing_data_reduction        'Denzo and Scalepak'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
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_diffrn_reflns_av_R_equivalents  0.0708
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_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16903
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_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.91
_exptl_absorpt_coefficient_mu    1.589
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6109
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_density_meas      ?
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_exptl_crystal_description       plate
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_exptl_crystal_size_max          0.6
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_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.364
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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^)+(0.0388P)^2^+0.1470P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0817
_refine_ls_wR_factor_ref         0.0923
_reflns_number_gt                3153
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ra21702g.txt
_cod_data_source_block           (3)ZnCl2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7238892