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_7059081
_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, C2 H3 N'
_chemical_formula_sum            'C25 H24 N4 O5 Zn'
_chemical_formula_weight         525.85
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2019-07-31
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;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-11-06 deposited with the CCDC.	2019-11-20 downloaded from the CCDC.
;
_cell_angle_alpha                68.924(4)
_cell_angle_beta                 84.619(3)
_cell_angle_gamma                71.212(4)
_cell_formula_units_Z            2
_cell_length_a                   7.8724(2)
_cell_length_b                   11.3651(5)
_cell_length_c                   14.9498(5)
_cell_measurement_reflns_used    5060
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      29.8430
_cell_measurement_theta_min      3.4520
_cell_volume                     1181.22(8)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
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_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
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_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4933
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.869
_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    -53.00  54.00   1.00    5.00    --  -14.04  19.00 -90.00  107
  2  \w     16.00  42.00   1.00    5.00    --   14.04 -57.00-120.00   26
  3  \w    -20.00  27.00   1.00    5.00    --  -14.04 -99.00-120.00   47
  4  \w    -11.00  89.00   1.00    5.00    --   14.04  37.00-180.00  100
  5  \w     12.00  39.00   1.00    5.00    --   14.04 -77.00  30.00   27
  6  \w    -19.00  54.00   1.00    5.00    --   14.04 -99.00  30.00   73
  7  \w     49.00  74.00   1.00    5.00    --   14.04-178.00   0.00   25
  8  \w     54.00  79.00   1.00    5.00    --   14.04 178.00  90.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0341124000
_diffrn_orient_matrix_UB_12      0.0648083000
_diffrn_orient_matrix_UB_13      0.0020820000
_diffrn_orient_matrix_UB_21      0.0082596000
_diffrn_orient_matrix_UB_22      0.0273730000
_diffrn_orient_matrix_UB_23      -0.0503541000
_diffrn_orient_matrix_UB_31      -0.0884938000
_diffrn_orient_matrix_UB_32      0.0010670000
_diffrn_orient_matrix_UB_33      -0.0068683000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_unetI/netI     0.0477
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.869
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13581
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.869
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.331
_diffrn_reflns_theta_min         2.851
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.084
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92296
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.388
_refine_diff_density_min         -0.414
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     401
_refine_ls_number_reflns         6173
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0373
_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^)+(0.0329P)^2^+0.5190P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0811
_refine_ls_wR_factor_ref         0.0904
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5107
_reflns_number_total             6173
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj05005a3.cif
_cod_data_source_block           2a
_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               7059081
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.899
_shelx_estimated_absorpt_t_min   0.671
_shelx_res_checksum              18554