Cobalt(III) complexes with tridentate hydrazone ligands: protonation state and hydrogen bonds competition
Vrdoljak, Visnja; Pavlović, Gordana; Hrenar, Tomica; Rubčić, Mirta; Siega, Patrizia; Dreos, Renata; Cindric, Marina; RSC Adv.  (2015) –; doi:10.1039/C5RA22068H

data_7223393
_publ_section_title
;
 Cobalt(III) complexes with tridentate hydrazone ligands: protonation
 state and hydrogen bonds competition
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA22068H
_journal_year                    2015
_chemical_formula_moiety         'C31 H25 Co N4 O7'
_chemical_formula_sum            'C31 H25 Co N4 O7'
_chemical_formula_weight         624.48
_chemical_name_systematic
;
(2-oxy-4-methoxybenzaldehyde benzoylhydrazonato-O,N,O)
(2-oxy-4-methoxybenzaldehyde benzoylhydrazidato-O,N,O)
cobalt(III) methanol solvate (1/1)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2015-10-21 deposited with the CCDC.
2015-11-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.436(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.903(4)
_cell_length_b                   10.2910(8)
_cell_length_c                   12.5225(8)
_cell_measurement_reflns_used    3045
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.7720
_cell_measurement_theta_min      4.2870
_cell_volume                     2792.1(6)
_computing_cell_refinement
'CrysAlisPro, Agilent  Technologies, Version 1.171.36.28'
_computing_data_collection
'CrysAlisPro, Agilent  Technologies, Version 1.171.36.28'
_computing_data_reduction
'CrysAlisPro, Agilent  Technologies, Version 1.171.36.28'
_computing_molecular_graphics    'MERCURY 3.3. (CCDC, 2013)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_unetI/netI     0.0403
_diffrn_reflns_laue_measured_fraction_full 0.960
_diffrn_reflns_laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7034
_diffrn_reflns_point_group_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.997
_diffrn_reflns_theta_min         4.289
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.672
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89906
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35.
Empirical absorption correction using spherical 
harmonics,implemented in SCALE3 ABSPACK 
scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_description       cube
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.63
_exptl_crystal_size_mid          0.49
_exptl_crystal_size_min          0.47
_refine_diff_density_max         0.367
_refine_diff_density_min         -0.235
_refine_diff_density_rms         0.053
_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     204
_refine_ls_number_reflns         2915
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0502
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0411P)^2^+4.2003P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1184
_refine_ls_wR_factor_ref         0.1248
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2383
_reflns_number_total             2915
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ra22068h2.cif
_cod_data_source_block           6.MeOH
_cod_original_cell_volume        2792.0(5)
_cod_database_code               7223393
_shelxl_version_number           2014-3
_shelx_res_checksum              63416