The first bis-cyanoxime: synthesis and properties of a new versatile and accessible polydentate bifunctional building block for coordination and supramolecular chemistry.
Cheadle, Carl; Gerasimchuk, Nikolay; Barnes, Charles L.; Tyukhtenko, Sergiy I.; Silchenko, Svitlana; Dalton transactions (Cambridge, England : 2003) 42 (2013) 4931–4946; doi:10.1039/c2dt31924a

data_7023815
_publ_section_title
;
 The first bis-cyanoxime: synthesis and properties of a new versatile and
 accessible polydentate bifunctional building block for coordination and
 supramolecular chemistry.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4931
_journal_page_last               4946
_journal_paper_doi               10.1039/c2dt31924a
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C10 H8 N6 O4 Tl2'
_chemical_formula_sum            'C10 H8 N6 O4 Tl2'
_chemical_formula_weight         684.96
_chemical_name_common
'Ditallium(i) di-N,N-(2-cyano-2-oximinoacetyl)piperazine'
_chemical_name_systematic
;
Ditallium(I) di-N,N-(2-cyano-2-oximinoacetyl)piperazine
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.347(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   4.2757(8)
_cell_length_b                   13.674(2)
_cell_length_c                   12.009(2)
_cell_measurement_reflns_used    264
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.27
_cell_measurement_theta_min      2.18
_cell_volume                     692.8(2)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'ORTEP-III (Burnett & Johnson, 1996)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX2 CCD area detector'
_diffrn_measurement_method       '4 omega full-sphere scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_av_sigmaI/netI    0.0325
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8049
_diffrn_reflns_theta_full        27.21
_diffrn_reflns_theta_max         27.21
_diffrn_reflns_theta_min         2.27
_exptl_absorpt_coefficient_mu    23.258
_exptl_absorpt_correction_T_max  0.2930
_exptl_absorpt_correction_T_min  0.1894
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Bruker AXS, 2005)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.284
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.775
_refine_diff_density_min         -3.146
_refine_diff_density_rms         0.339
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.272
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         1555
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.267
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0451
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0229P)^2^+23.0230P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0987
_refine_ls_wR_factor_ref         0.1013
_reflns_number_gt                1369
_reflns_number_total             1555
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31924a.txt
_cod_data_source_block           oct-15-1
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7023815