Unprecedented Water Effect as a Key Element in Salicyl-Glycine Schiff Base Synthesis.
Bakalorz, Karolina; Przypis, Łukasz; Tomczyk, Mateusz Michał; Książek, Maria; Grzesik, Ryszard; Kuźnik, Nikodem; Molecules (Basel, Switzerland) 25 (2020) 1257–; doi:10.3390/molecules25051257

data_1557745
_publ_section_title
;
 Unprecedented Water Effect as a Key Element in Salicyl-Glycine Schiff
 Base Synthesis.
;
_journal_issue                   5
_journal_name_full               'Molecules (Basel, Switzerland)'
_journal_page_first              1257
_journal_paper_doi               10.3390/molecules25051257
_journal_volume                  25
_journal_year                    2020
_chemical_formula_moiety         'C9 H8 K N O3'
_chemical_formula_sum            'C9 H8 K N O3'
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_atom_sites_solution_hydrogens   geom
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_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
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_cell_length_c                   7.0215(8)
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_computing_data_reduction        'CrysAlisPro 1.171.39.15e (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(1)
_diffrn_detector_area_resol_mean 16.0328
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type
;
Xcalibur diffractometer (Oxford Diffraction) with Sapphire3 detector
;
_diffrn_measurement_method       '\w scans'
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_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_av_unetI/netI     0.0281
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_diffrn_reflns_limit_h_min       -17
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_diffrn_reflns_limit_l_min       -3
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_diffrn_reflns_point_group_measured_fraction_full 0.988
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_diffrn_reflns_theta_max         26.369
_diffrn_reflns_theta_min         3.429
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.562
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96668
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_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.15e (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_description       plate
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_refine_diff_density_rms         0.048
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         1842
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_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0387
_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^)+(0.0378P)^2^+0.5598P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.0894
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1505
_reflns_number_total             1842
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            Kuznik-1a-1b.cif
_cod_data_source_block           1a_psl19_nk1_gylsal4
_cod_database_code               1557745
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.774
_shelx_estimated_absorpt_t_max   0.989
_shelx_res_checksum              92838
_shelx_hkl_checksum              62691