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_7014317
_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, C2 H6 O, H2 O'
_chemical_formula_sum            'C23 H25 Cu N3 O7'
_chemical_formula_weight         519.007
_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_C15H13N2O3_C6H4NO2_H2O_EtOH_mn262_monfared
_audit_creation_date             17-JUl-08
_audit_creation_method           'form98_non/compatible with shelxl97-2'
_audit_update_record             10-Feb-09
_cell_angle_alpha                90.00
_cell_angle_beta                 96.1919(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.6380(3)
_cell_length_b                   23.6172(5)
_cell_length_c                   7.24590(10)
_cell_measurement_reflns_used    47556
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.373
_cell_measurement_theta_min      3.134
_cell_volume                     2320.23(8)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_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 9
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method
'CCD; rotation images; thick slices, phi/omega-scan'
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      -0.0299929
_diffrn_orient_matrix_UB_12      -0.0000400
_diffrn_orient_matrix_UB_13      0.0698739
_diffrn_orient_matrix_UB_21      0.1355242
_diffrn_orient_matrix_UB_22      -0.0006570
_diffrn_orient_matrix_UB_23      0.0236057
_diffrn_orient_matrix_UB_31      0.0020746
_diffrn_orient_matrix_UB_32      0.0423369
_diffrn_orient_matrix_UB_33      0.0004324
_diffrn_radiation_collimation    0.20
_diffrn_radiation_monochromator  'MONTEL, graded multilayered X-ray optics'
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_av_sigmaI/netI    0.0346
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            17032
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.18
_diffrn_source_current           55.00
_diffrn_source_power             3.025
_diffrn_source_type              'FR 591 generator'
_diffrn_source_voltage           55.00
_exptl_absorpt_coefficient_mu    0.991
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.48579
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1076
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.398
_refine_diff_density_min         -0.505
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4735
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0351
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0450P)^2^+1.2333P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0862
_refine_ls_wR_factor_ref         0.0935
_reflns_number_gt                3757
_reflns_number_total             4735
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT00371A.TXT
_cod_data_source_block           mn262a
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7014317