A binuclear Zn(ii)-Zn(ii) complex from a 2-hydroxybenzohydrazide-derived Schiff base for selective detection of pyrophosphate.
Wang, Junfeng; Liu, Bin; Liu, Xiumin; Panzner, Matthew J.; Wesdemiotis, Chrys; Pang, Yi; Dalton transactions (Cambridge, England : 2003) 43 (2014) 14142–14146; doi:10.1039/c4dt01799d

data_7031784
_publ_section_title
;
 A binuclear Zn(ii)-Zn(ii) complex from a 2-hydroxybenzohydrazide-derived
 Schiff base for selective detection of pyrophosphate.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14142
_journal_page_last               14146
_journal_paper_doi               10.1039/c4dt01799d
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C46 H38 N8 O10 Zn2, 2(Cl O4), 5(C2 H6 O S)'
_chemical_formula_sum            'C56 H68 Cl2 N8 O19 S5 Zn2'
_chemical_formula_weight         1519.12
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                99.786(2)
_cell_angle_beta                 114.090(2)
_cell_angle_gamma                101.889(2)
_cell_formula_units_Z            2
_cell_length_a                   15.1259(8)
_cell_length_b                   15.7972(8)
_cell_length_c                   17.4231(9)
_cell_measurement_reflns_used    9884
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.78
_cell_measurement_theta_min      2.39
_cell_volume                     3565.5(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.0405
_diffrn_reflns_av_sigmaI/netI    0.0418
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            55995
_diffrn_reflns_theta_full        26.30
_diffrn_reflns_theta_max         26.30
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    0.965
_exptl_absorpt_correction_T_max  0.9165
_exptl_absorpt_correction_T_min  0.7766
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            block
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       yellow
_exptl_crystal_F_000             1572
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.09
_platon_squeeze_details
;Platon squeeze was used to remove a total of 354 total electons
from a single solvent accessible void. Only one of two perchlorate counter ions could be found from the difference map. Removal of the second ClO4- results in the removal of 98 e- from the cell. As the crystals were grown from DMSO and contain two well ordered DMSO solvate molecules it is assumed the remaining disordered solvet squeezed from the model correspond to additional DMSO solvate molecules. Given the remaining 256 e- squeezed from the cell this corresponds to 6 addtional DMSO molecules per cell or 3 per Zn complex. The sum and moiety formulas and corresponding values reflect these additions.
;
_refine_diff_density_max         3.396
_refine_diff_density_min         -2.111
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     720
_refine_ls_number_reflns         14450
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0617
_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^)+(0.1024P)^2^+5.8375P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1742
_refine_ls_wR_factor_ref         0.1819
_reflns_number_gt                11735
_reflns_number_total             14450
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt01799d2.cif
_cod_data_source_block           4
_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 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7031784.cif.

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-1
_cod_database_code               7031784