Crystal structure and solid-state transformations of Zn–triethanolamine–acetate complexes to ZnO
Conterosito, Eleonora; Croce, Gianluca; Palin, Luca; Boccaleri, Enrico; van Beek, Wouter; Milanesio, Marco; CrystEngComm 14 (2012) 4472–; doi:10.1039/c2ce06468e

data_7208052
_publ_section_title
;
 Crystal structure and solid-state transformations of
 Zn--triethanolamine--acetate complexes to ZnO
;
_journal_issue                   13
_journal_name_full               CrystEngComm
_journal_page_first              4472
_journal_paper_doi               10.1039/c2ce06468e
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C20 H42 N2 O16 Zn4'
_chemical_formula_weight         828.04
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.118(4)
_cell_angle_beta                 113.570(5)
_cell_angle_gamma                98.367(5)
_cell_formula_units_Z            1
_cell_length_a                   8.4232(5)
_cell_length_b                   10.0883(5)
_cell_length_c                   10.1361(6)
_cell_measurement_temperature    293(2)
_cell_volume                     778.19(8)
_computing_cell_refinement       'CrysAlisPRO 171.34.44(OXford Diffraction)'
_computing_data_collection       'CrysAlisPRO 171.34.44(OXford Diffraction)'
_computing_data_reduction        'CrysAlisPRO 171.34.44(OXford Diffraction)'
_computing_molecular_graphics    'ORTEP3 for Windows (Farrugia, L. J., 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2007)'
_computing_structure_solution    'Sir2008 (Burla, 2007)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.901
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_sigmaI/netI    0.0340
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            14250
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.23
_diffrn_reflns_theta_min         4.10
_exptl_absorpt_coefficient_mu    3.117
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57302
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.767
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.2781)
_exptl_crystal_size_mid          0.01(7)
_exptl_crystal_size_min          0.01(2)
_refine_diff_density_max         0.766
_refine_diff_density_min         -0.488
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     198
_refine_ls_number_reflns         3472
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0300
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0314P)^2^+0.5789P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0624
_refine_ls_wR_factor_ref         0.0696
_reflns_number_gt                2613
_reflns_number_total             3472
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce06468e.txt
_cod_data_source_block           exp_263
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7208052