Redetermination of chloro(triethanolaminato)zinc(II) at 150K
Lutz, Martin; Bakker, Ruud; Acta Crystallographica Section E 59 (2003) m74–m76; doi:10.1107/S1600536803001533

data_2201794
_publ_section_title
;
 Redetermination of chloro(triethanolaminato)zinc(II) at 150K
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m74
_journal_page_last               m76
_journal_paper_doi               10.1107/S1600536803001533
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Zn Cl (C6 H14 N O3)]'
_chemical_formula_moiety         'C6 H14 Cl N O3 Zn'
_chemical_formula_sum            'C6 H14 Cl N O3 Zn'
_chemical_formula_weight         249.00
_chemical_name_systematic
;
chloro(triethanolaminato)zinc(II)
;
_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   difmap
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                89.413(9)
_cell_angle_beta                 77.541(9)
_cell_angle_gamma                74.655(8)
_cell_formula_units_Z            2
_cell_length_a                   7.4014(9)
_cell_length_b                   8.0163(6)
_cell_length_c                   8.2906(12)
_cell_measurement_reflns_used    31
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      19.46
_cell_measurement_theta_min      3.42
_cell_volume                     462.62(10)
_computing_cell_refinement       'DIRAX (Duisenberg, 1992)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'EVAL14 (Duisenberg, 1998)'
_computing_molecular_graphics    'PLATON (Spek, 2002)'
_computing_publication_material  'manual editing of SHELXL97 cif output'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution
;
coordinates taken from the literature (Follner, 1972)
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0498
_diffrn_reflns_av_sigmaI/netI    0.0253
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            10000
_diffrn_reflns_theta_full        27.64
_diffrn_reflns_theta_max         27.64
_diffrn_reflns_theta_min         2.52
_exptl_absorpt_coefficient_mu    2.911
_exptl_absorpt_correction_T_max  0.85
_exptl_absorpt_correction_T_min  0.41
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(PLATON; Spek, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.788
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             256
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.501
_refine_diff_density_min         -0.376
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         2106
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0250
_refine_ls_R_factor_gt           0.0211
_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^)+(0.0234P)^2^+0.291P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0515
_refine_ls_wR_factor_ref         0.0534
_reflns_number_gt                1961
_reflns_number_total             2106
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6232.cif
_cod_data_source_block           I
_cod_database_code               2201794
_cod_database_fobs_code          2201794