Synthesis, characterisation and antitubercular activities of a series of pyruvate-containing aroylhydrazones and their Cu-complexes.
Jamadar, Abeda; Duhme-Klair, Anne-K; Vemuri, Kiranmayi; Sritharan, Manjula; Dandawate, Prasad; Padhye, Subhash; Dalton transactions (Cambridge, England : 2003) 41 (2012) 9192–9201; doi:10.1039/c2dt30322a

data_7019735
_publ_section_title
;
 Synthesis, characterisation and antitubercular activities of a series of
 pyruvate-containing aroylhydrazones and their Cu-complexes.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9192
_journal_page_last               9201
_journal_paper_doi               10.1039/c2dt30322a
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C8 H8 N4 O3, H2 O'
_chemical_formula_sum            'C8 H10 N4 O4'
_chemical_formula_weight         226.20
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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_date             2012-04-12
_audit_creation_method
;
Olex2 1.1
(compiled 2011.11.01 svn.r2039, GUI svn.r3906)
;
_cell_angle_alpha                109.642(7)
_cell_angle_beta                 99.708(5)
_cell_angle_gamma                110.471(6)
_cell_formula_units_Z            2
_cell_length_a                   8.1680(5)
_cell_length_b                   8.2337(6)
_cell_length_c                   8.5815(6)
_cell_measurement_reflns_used    2099
_cell_measurement_temperature    110.0
_cell_measurement_theta_max      27.4951
_cell_measurement_theta_min      2.9158
_cell_volume                     481.69(7)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      110.0
_diffrn_detector_area_resol_mean 16.1450
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
1 omega -90.00 10.00 1.0000 30.0000
omega____ theta____ kappa____ phi______ frames
- -20.1392 -77.0000 -180.0000 100

2 omega 9.00 42.00 1.0000 30.0000
omega____ theta____ kappa____ phi______ frames
- 21.3892 37.0000 -180.0000 33

3 omega -3.00 81.00 1.0000 30.0000
omega____ theta____ kappa____ phi______ frames
- 21.3892 67.0000 16.0000 84

4 omega 3.00 72.00 1.0000 30.0000
omega____ theta____ kappa____ phi______ frames
- 21.3892 37.0000 0.0000 69

5 omega 1.00 53.00 1.0000 30.0000
omega____ theta____ kappa____ phi______ frames
- 21.3892 67.0000 117.0000 52

6 omega -50.00 30.00 1.0000 30.0000
omega____ theta____ kappa____ phi______ frames
- 21.3892 -37.0000 -150.0000 80
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0159580000
_diffrn_orient_matrix_UB_12      -0.0965596000
_diffrn_orient_matrix_UB_13      -0.0454602000
_diffrn_orient_matrix_UB_21      0.0488717000
_diffrn_orient_matrix_UB_22      0.0261419000
_diffrn_orient_matrix_UB_23      -0.0552773000
_diffrn_orient_matrix_UB_31      0.0834210000
_diffrn_orient_matrix_UB_32      0.0185324000
_diffrn_orient_matrix_UB_33      0.0590366000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0192
_diffrn_reflns_av_unetI/netI     0.0333
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4178
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         2.92
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.127
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83413
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             236
_exptl_crystal_size_max          0.2073
_exptl_crystal_size_mid          0.1309
_exptl_crystal_size_min          0.0521
_refine_diff_density_max         0.296
_refine_diff_density_min         -0.258
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         2229
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0413
_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^)+(0.0516P)^2^+0.1269P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1059
_refine_ls_wR_factor_ref         0.1137
_reflns_number_gt                1800
_reflns_number_total             2229
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30322a.txt
_cod_data_source_block           akd1019
_cod_original_cell_volume        481.70(6)
_cod_database_code               7019735
_chemical_oxdiff_formula         'Zn C16 N4 O6 H14'
_chemical_oxdiff_usercomment     'Abeda's ZnNPPZH'
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.50