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_7059082
_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, C3 H8 O'
_chemical_formula_sum            'C26 H29 N3 O6 Zn'
_chemical_formula_weight         544.89
_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
_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                71.090(5)
_cell_angle_beta                 85.805(5)
_cell_angle_gamma                70.921(5)
_cell_formula_units_Z            2
_cell_length_a                   7.9175(5)
_cell_length_b                   11.4683(6)
_cell_length_c                   15.3238(9)
_cell_measurement_reflns_used    5510
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.7330
_cell_measurement_theta_min      4.2770
_cell_volume                     1243.17(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 0.998
_diffrn_measured_fraction_theta_max 0.966
_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    -85.00 -57.00   1.00    1.00    --  -41.63 125.00  30.00   28
  2  \w   -119.00 -13.00   1.00    1.00    --  -41.63 -19.00 -60.00  106
  3  \w    -50.00 -10.00   1.00    1.00    --  -41.63 125.00  30.00   40
  4  \w   -116.00 -46.00   1.00    1.00    --  -41.63 -37.00-120.00   70
  5  \w     28.00  90.00   1.00    1.00    --   41.63-125.00-150.00   62
  6  \w     89.00 116.00   1.00    1.00    --   41.63 165.00  63.00   27
  7  \w     31.00 100.00   1.00    4.00    --  104.43 -94.00-150.00   69
  8  \w     41.00 125.00   1.00    4.00    --  104.43 -45.00-150.00   84
  9  \w     79.00 178.00   1.00    4.00    --  104.43  30.00 -90.00   99
 10  \w     87.00 133.00   1.00    4.00    --  104.43 -61.00  30.00   46
 11  \w    105.00 175.00   1.00    4.00    --  104.43 125.00-150.00   70
 12  \w     32.00 117.00   1.00    4.00    --  104.43-125.00  60.00   85
 13  \w     54.00 113.00   1.00    4.00    --  104.43-116.00-171.00   59
 14  \w    108.00 165.00   1.00    4.00    --  104.43 125.00-180.00   57
 15  \w     38.00  75.00   1.00    4.00    --  104.43 -45.00 -60.00   37
 16  \w     61.00  96.00   1.00    4.00    --  104.43 -94.00 -60.00   35
 17  \w     24.00 129.00   1.00    4.00    --  104.43 -15.00  90.00  105
;
_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      -0.1688961000
_diffrn_orient_matrix_UB_12      0.0589538000
_diffrn_orient_matrix_UB_13      -0.0638163000
_diffrn_orient_matrix_UB_21      0.1124072000
_diffrn_orient_matrix_UB_22      0.0421332000
_diffrn_orient_matrix_UB_23      -0.0834008000
_diffrn_orient_matrix_UB_31      0.0358456000
_diffrn_orient_matrix_UB_32      -0.1312765000
_diffrn_orient_matrix_UB_33      -0.0167421000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0162
_diffrn_reflns_av_unetI/netI     0.0186
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8490
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.993
_diffrn_reflns_theta_min         3.050
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.768
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40358
_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            'light orange'
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.228
_refine_diff_density_min         -0.564
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         4795
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0309
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0479P)^2^+0.6059P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0811
_refine_ls_wR_factor_ref         0.0818
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4604
_reflns_number_total             4795
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj05005a3.cif
_cod_data_source_block           2c
_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               7059082
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.719
_shelx_estimated_absorpt_t_min   0.538
_shelx_res_checksum              47129