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_7208051
_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            'C10 H21 N O7 Zn'
_chemical_formula_weight         332.65
_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                73.688(7)
_cell_angle_beta                 77.256(7)
_cell_angle_gamma                85.402(6)
_cell_formula_units_Z            2
_cell_length_a                   6.0895(4)
_cell_length_b                   10.4778(9)
_cell_length_c                   11.4086(10)
_cell_measurement_temperature    100(2)
_cell_volume                     681.28(10)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.900
_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  0.1748
_diffrn_reflns_av_sigmaI/netI    0.1764
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            22337
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         31.79
_diffrn_reflns_theta_min         4.38
_exptl_absorpt_coefficient_mu    1.830
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95126
_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    1.612
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             348
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.282
_refine_diff_density_min         -0.724
_refine_diff_density_rms         0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     180
_refine_ls_number_reflns         4177
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.1988
_refine_ls_R_factor_gt           0.0945
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1065P)^2^+2.9092P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2342
_refine_ls_wR_factor_ref         0.2695
_reflns_number_gt                2066
_reflns_number_total             4177
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce06468e.txt
_cod_data_source_block           exp_254
_cod_original_cell_volume        681.28(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7208051