3-Amino-1-propanol and N-methylaminoethanol: coordination to zinc(ii) vs. decomposition to ammonia
Podjed, Nina; Stare, Petra; Korošec, Romana Cerc; Alcaide, María M.; López-Serrano, Joaquín; Modec, Barbara; New Journal of Chemistry 44 (2020) 387–400; doi:10.1039/C9NJ05005A

data_7059080
_publ_section_title
;
 3-Amino-1-propanol and N-methylaminoethanol: coordination to zinc(ii) vs.
 decomposition to ammonia
;
_journal_issue                   2
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              387
_journal_page_last               400
_journal_paper_doi               10.1039/C9NJ05005A
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C23 H21 N3 O5 Zn'
_chemical_formula_sum            'C23 H21 N3 O5 Zn'
_chemical_formula_weight         484.80
_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'
_atom_sites_solution_hydrogens   mixed
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Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
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_audit_update_record
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2019-11-06 deposited with the CCDC.	2019-11-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_diffrn_ambient_environment      N~2~
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_diffrn_detector                 'CCD plate'
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_diffrn_measured_fraction_theta_max 0.860
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -17.00  16.00   1.00  135.00    --  -12.44 -99.00  90.00   33
  2  \w   -100.00 -58.00   1.00  135.00    --  -12.44-178.00 -90.00   42
  3  \w    -26.00  93.00   1.00  135.00    --   12.52   0.00-120.00  119
;
_diffrn_measurement_device       'four-circle diffractometer'
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_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0200419000
_diffrn_orient_matrix_UB_12      -0.0767986000
_diffrn_orient_matrix_UB_13      -0.0075156000
_diffrn_orient_matrix_UB_21      0.0300145000
_diffrn_orient_matrix_UB_22      -0.0412033000
_diffrn_orient_matrix_UB_23      0.0349091000
_diffrn_orient_matrix_UB_31      -0.0145604000
_diffrn_orient_matrix_UB_32      0.0220301000
_diffrn_orient_matrix_UB_33      0.0388182000
_diffrn_radiation_monochromator  mirror
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_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_unetI/netI     0.0444
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.860
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4781
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.860
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.530
_diffrn_reflns_theta_min         2.811
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.251
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56742
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.388
_refine_diff_density_min         -1.134
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         2447
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0444
_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^)+(0.0357P)^2^+2.8033P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0911
_refine_ls_wR_factor_ref         0.1051
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1847
_reflns_number_total             2447
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj05005a3.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 

 Adding full bibliography for 7059078--7059083.cif.

 Adding full bibliography for 7059078--7059083.cif.
;
_cod_database_code               7059080
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.963
_shelx_estimated_absorpt_t_min   0.745
_shelx_res_checksum              20231