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_7059083
_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 H6 O'
_chemical_formula_sum            'C25 H27 N3 O6 Zn'
_chemical_formula_weight         530.86
_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   difmap
_atom_sites_solution_primary     dual
_audit_creation_date             2019-10-28
_audit_creation_method
;
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                105.313(5)
_cell_angle_beta                 98.626(5)
_cell_angle_gamma                110.008(5)
_cell_formula_units_Z            2
_cell_length_a                   7.8788(5)
_cell_length_b                   11.2689(6)
_cell_length_c                   15.3272(10)
_cell_measurement_reflns_used    5280
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.8740
_cell_measurement_theta_min      3.0540
_cell_volume                     1189.14(14)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_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 0.997
_diffrn_measured_fraction_theta_max 0.965
_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    -66.00  33.00   1.00    1.00    --  -41.76  37.00 120.00   99
  2  \w   -114.00 -18.00   1.00    1.00    --  -41.76 -37.00 -60.00   96
  3  \w    -28.00  64.00   1.00    1.00    --   41.76 -19.00 150.00   92
  4  \w     48.00  97.00   1.00    1.00    --   41.76-125.00-120.00   49
  5  \w     71.00  97.00   1.00    4.00    --  104.43-125.00-150.00   26
  6  \w     81.00 139.00   1.00    4.00    --  104.43  45.00 -90.00   58
  7  \w     33.00 120.00   1.00    4.00    --  104.43 -61.00-180.00   87
  8  \w     31.00 130.00   1.00    4.00    --  104.43 -45.00  60.00   99
  9  \w     32.00  58.00   1.00    4.00    --  104.43-125.00-150.00   26
 10  \w     77.00 127.00   1.00    4.00    --  104.43  30.00  90.00   50
 11  \w    145.00 177.00   1.00    4.00    --  104.43  30.00  90.00   32
 12  \w     41.00  66.00   1.00    4.00    --  104.43-125.00 -90.00   25
 13  \w     85.00 111.00   1.00    4.00    --  104.43-125.00 -90.00   26
 14  \w     48.00 117.00   1.00    4.00    --  104.43-125.00   0.00   69
 15  \w    112.00 138.00   1.00    4.00    --  104.43 125.00 -30.00   26
 16  \w     23.00 136.00   1.00    4.00    --  104.43 -15.00 -90.00  113
 17  \w     85.00 110.00   1.00    4.00    --  104.43-103.00 104.00   25
 18  \w     29.00 119.00   1.00    4.00    --  104.43 -77.00   0.00   90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0468228000
_diffrn_orient_matrix_UB_12      -0.0386177000
_diffrn_orient_matrix_UB_13      -0.0947985000
_diffrn_orient_matrix_UB_21      0.1364968000
_diffrn_orient_matrix_UB_22      -0.0533795000
_diffrn_orient_matrix_UB_23      0.0420522000
_diffrn_orient_matrix_UB_31      -0.1604827000
_diffrn_orient_matrix_UB_32      -0.1399446000
_diffrn_orient_matrix_UB_33      -0.0304380000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0182
_diffrn_reflns_av_unetI/netI     0.0212
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8209
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.955
_diffrn_reflns_theta_min         3.100
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.833
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53222
_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    1.483
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.297
_refine_diff_density_min         -0.626
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         4586
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0307
_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^)+(0.0473P)^2^+0.6823P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0825
_refine_ls_wR_factor_ref         0.0836
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4397
_reflns_number_total             4586
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj05005a3.cif
_cod_data_source_block           2b
_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_original_cell_volume        1189.14(13)
_cod_database_code               7059083
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.914
_shelx_estimated_absorpt_t_min   0.528
_shelx_res_checksum              57420