Concentration dependent tautomerism in green [Cu(HL¹)(L²)] and brown [Cu(L¹)(HL²)] with H₂L¹ = (E)-N'-(2-hydroxy-3-methoxybenzylidene)benzoylhydrazone and HL² = pyridine-4-carboxylic (isonicotinic) acid.
Monfared, Hassan Hosseini; Vahedpour, Morteza; Yeganeh, Mahdi Mahdavi; Ghorbanloo, Massomeh; Mayer, Peter; Janiak, Christoph; Dalton transactions (Cambridge, England : 2003) 40 (2011) 1286–1294; doi:10.1039/c0dt00371a

data_7014318
_publ_section_title
;
 Concentration dependent tautomerism in green
 [Cu(HL&#x00B9;)(L&#x00B2;)] and brown [Cu(L&#x00B9;)(HL&#x00B2;)] with
 H&#x2082;L&#x00B9; =
 (E)-N'-(2-hydroxy-3-methoxybenzylidene)benzoylhydrazone and HL&#x00B2;
 = pyridine-4-carboxylic (isonicotinic) acid.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1286
_journal_page_last               1294
_journal_paper_doi               10.1039/c0dt00371a
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C21 H17 Cu N3 O5'
_chemical_formula_sum            'C21 H17 Cu N3 O5'
_chemical_formula_weight         454.923
_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_block_code                Cu_C15H12N2O3_C6H5NO2_mo188_monfared
_audit_creation_date
;
'Wed Jul 16 13:45:55 2008'
;
_audit_creation_method           'form98_non/compatible with shelxl97-2'
_audit_update_record             10-Feb-09
_cell_angle_alpha                90.00
_cell_angle_beta                 94.195(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.7333(3)
_cell_length_b                   16.0520(10)
_cell_length_c                   24.2371(10)
_cell_measurement_reflns_used    2118
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.2466
_cell_measurement_theta_min      3.8043
_cell_volume                     1836.58(18)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May 8 2007,13:10:02)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May 8 2007,13:10:02)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May 8 2007,13:10:02)
;
_computing_structure_refinement
'SHELXL-97 (G. M. Sheldrick. University of G\"ottingen, 97-2 version)'
_computing_structure_solution
;
A. Altomare, M. C. Burla, M. Camalli, G. L. Cascarano, C. Giacovazzo, A.
Guagliardi, A. G. G. Moliterni, G. Polidori, R. Spagna: SIR97: a new tool for
crystal structure determination and refinement; J. Appl. Crystallogr. 1999,
32, 115-119.
;
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 15.9809
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_details
;
1 omega -55.00 -16.00 1.0000 32.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- -14.3889 154.0000 -175.0000 0.0000 0.0000 39

2 omega 36.00 86.00 1.0000 32.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 14.5452 45.0000 120.0000 0.0000 0.0000 50

3 omega 53.00 92.00 1.0000 32.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 14.5452 -154.0000 -35.0000 0.0000 0.0000 39

4 omega -13.00 38.00 1.0000 32.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 14.5452 45.0000 240.0000 0.0000 0.0000 51

5 omega -22.00 18.00 1.0000 32.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 14.5452 -101.0000 0.0000 0.0000 0.0000 40

6 omega -6.00 40.00 1.0000 32.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 14.5452 -45.0000 0.0000 0.0000 0.0000 46

;
_diffrn_measurement_device       'CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Oxford XCalibur'
_diffrn_measurement_method       omega-scans
_diffrn_orient_matrix_UB_11      0.0399743915
_diffrn_orient_matrix_UB_12      -0.0424054062
_diffrn_orient_matrix_UB_13      -0.0020830196
_diffrn_orient_matrix_UB_21      -0.1048056778
_diffrn_orient_matrix_UB_22      -0.0113676346
_diffrn_orient_matrix_UB_23      0.0180627219
_diffrn_orient_matrix_UB_31      -0.0997207601
_diffrn_orient_matrix_UB_32      -0.0050755303
_diffrn_orient_matrix_UB_33      -0.0230339041
_diffrn_radiation_collimation    '0.5 mm collimator'
_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  0.0525
_diffrn_reflns_av_sigmaI/netI    0.1180
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            7223
_diffrn_reflns_theta_full        24.00
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         3.90
_diffrn_source_current           40
_diffrn_source_power             2.00
_diffrn_source_type              'Spellman generator'
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    1.231
_exptl_absorpt_correction_T_max  0.9302
_exptl_absorpt_correction_T_min  0.7551
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
Crystal faces optimized with XShape, rev. 1.02, STOE (Darmstadt, Germany)
Absorption correction with XRed, rev 1.09, STOE (Darmstadt, Germany)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.64529
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             932
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.694
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.871
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     276
_refine_ls_number_reflns         2784
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.871
_refine_ls_R_factor_all          0.0943
_refine_ls_R_factor_gt           0.0404
_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^)+(0.0301P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0675
_refine_ls_wR_factor_ref         0.0773
_reflns_number_gt                1573
_reflns_number_total             2784
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT00371A.TXT
_cod_data_source_block           mo188
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7014318