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_7019734
_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         'C13 H17 Cu N3 O7'
_chemical_formula_sum            'C13 H17 Cu N3 O7'
_chemical_formula_weight         390.84
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2011-04-15
_audit_creation_method
;
Olex2 1.1
(compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 114.11(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.159(3)
_cell_length_b                   14.1559(7)
_cell_length_c                   11.895(2)
_cell_measurement_reflns_used    6396
_cell_measurement_temperature    110.0
_cell_measurement_theta_max      32.0397
_cell_measurement_theta_min      2.8749
_cell_volume                     1561.4(6)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_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  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
'A short history of SHELX (Sheldrick, 2007)/Bruker'
_diffrn_ambient_temperature      110.0
_diffrn_detector_area_resol_mean 16.1450
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.894
_diffrn_measurement_details
;
1 omega -15.00 19.00 1.0000 40.0000
omega____ theta____ kappa____ phi______ frames
- -25.1672 37.0000 60.0000 34

2 omega -78.00 -8.00 1.0000 40.0000
omega____ theta____ kappa____ phi______ frames
- -25.1672 -54.0000 80.0000 70

3 omega 41.00 81.00 1.0000 40.0000
omega____ theta____ kappa____ phi______ frames
- 26.4172 172.0000 -99.0000 40

4 omega -39.00 -13.00 1.0000 40.0000
omega____ theta____ kappa____ phi______ frames
- -17.6138 37.0000 60.0000 26

5 omega 17.00 44.00 1.0000 40.0000
omega____ theta____ kappa____ phi______ frames
- -17.6138 37.0000 60.0000 27

6 omega 0.00 72.00 1.0000 40.0000
omega____ theta____ kappa____ phi______ frames
- 18.8638 37.0000 -60.0000 72

7 omega -80.00 -54.00 1.0000 40.0000
omega____ theta____ kappa____ phi______ frames
- -24.9830 -77.0000 -90.0000 26

8 omega -42.00 -14.00 1.0000 40.0000
omega____ theta____ kappa____ phi______ frames
- -24.9830 -77.0000 -90.0000 28

9 omega 16.00 46.00 1.0000 40.0000
omega____ theta____ kappa____ phi______ frames
- 26.3892 54.0000 99.0000 30

10 omega 69.00 95.00 1.0000 40.0000
omega____ theta____ kappa____ phi______ frames
- 26.3892 37.0000 -150.0000 26
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0438579000
_diffrn_orient_matrix_UB_12      -0.0289578000
_diffrn_orient_matrix_UB_13      0.0499013000
_diffrn_orient_matrix_UB_21      -0.0619902000
_diffrn_orient_matrix_UB_22      -0.0152242000
_diffrn_orient_matrix_UB_23      0.0082675000
_diffrn_orient_matrix_UB_31      -0.0087729000
_diffrn_orient_matrix_UB_32      -0.0380374000
_diffrn_orient_matrix_UB_33      -0.0413794000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0235
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13154
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         32.11
_diffrn_reflns_theta_min         2.88
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.441
_exptl_absorpt_correction_T_max  0.945
_exptl_absorpt_correction_T_min  0.823
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.663
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             804
_exptl_crystal_size_max          0.1963
_exptl_crystal_size_mid          0.0833
_exptl_crystal_size_min          0.042
_refine_diff_density_max         0.466
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         4881
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0300
_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^)+(0.0256P)^2^+1.0972P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0682
_refine_ls_wR_factor_ref         0.0723
_reflns_number_gt                4257
_reflns_number_total             4881
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30322a.txt
_cod_data_source_block           akdk1102
_cod_original_cell_volume        1561.3(5)
_cod_database_code               7019734
_chemical_oxdiff_formula         'C11 H13 Cu N3 O7'
_chemical_oxdiff_usercomment     'Abeda's CuNP3Me4NO2'
_reflns_odcompleteness_completeness 99.12
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.01