Crystal structure of the mixed methanol and ethanol solvate of bis{3,4,5-trimethoxy-<i>N</i>'-[1-(pyridin-2-yl)ethylidene]benzohydrazidato}zinc(II)
Znovjyak, Kateryna; Fritsky, Igor O.; Sliva, Tatiana Y.; Amirkhanov, Vladimir M.; Seredyuk, Maksym; Acta Crystallographica Section E 76 (2020) 303–308; doi:10.1107/S2056989020000857

data_2243268
_publ_section_title
;
 Crystal structure of the mixed methanol and ethanol solvate of
 bis{3,4,5-trimethoxy-<i>N</i>'-[1-(pyridin-2-yl)ethylidene]benzohydrazidato}zinc(II)
;
_journal_coeditor_code           TX2017
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              303
_journal_page_last               308
_journal_paper_doi               10.1107/S2056989020000857
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          '[Zn (C17 H18 N3 O4)2], C H4 O, C2 H6 O'
_chemical_formula_moiety         'C34 H36 N6 O8 Zn1, C H4 O, C2 H6 O'
_chemical_formula_sum            'C37 H46 N6 O10 Zn'
_chemical_formula_weight         790.11
_chemical_name_systematic
Bis{3,4,5-trimethoxy-<i>N</i>'-[1-(pyridin-2-yl)ethylidene]benzohydrazidato}zinc(II)
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                63.256(5)
_cell_angle_beta                 74.098(4)
_cell_angle_gamma                75.307(4)
_cell_formula_units_Z            2
_cell_length_a                   11.0402(4)
_cell_length_b                   13.8056(8)
_cell_length_c                   14.4190(7)
_cell_measurement_reflns_used    5835
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      20.132
_cell_measurement_theta_min      4.683
_cell_volume                     1865.63(18)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2012)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2012)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2012)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXS2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.867
_diffrn_measurement_device_type  'Agilent SuperNova Sapphire3'
_diffrn_measurement_method       '\f scans and \w scans with \k offset'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_av_unetI/netI     0.0644
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18302
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         29.884
_diffrn_reflns_theta_min         2.959
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.724
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76825
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2012)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             836
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_refine_diff_density_max         2.109
_refine_diff_density_min         -0.726
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.895
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     487
_refine_ls_number_reflns         9361
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.895
_refine_ls_R_factor_all          0.0812
_refine_ls_R_factor_gt           0.0640
_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^)+(0.1156P)^2^+3.6309P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1712
_refine_ls_wR_factor_ref         0.1922
_reflns_number_gt                7343
_reflns_number_total             9361
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            tx2017sup1.cif
_cod_data_source_block           I
_cod_database_code               2243268
_shelx_estimated_absorpt_t_min   0.938
_shelx_estimated_absorpt_t_max   0.986
_shelx_hkl_checksum              55017
_shelx_res_checksum              5147
_shelxl_version_number           201.4
_cod_database_fobs_code 2243268