Bis(acetylacetonato-κ^2^<i>O</i>,<i>O</i>')(<i>N</i>,<i>N</i>-dimethylaminoethanol-κ^2^<i>N</i>,<i>O</i>)zinc(II)
Hamid, Mazhar; Mazhar, Muhammad; Ali, Asif; Zeller, Matthias; Hunter, Allen D.; Acta Crystallographica Section E 61 (2005) m1539–m1541; doi:10.1107/S1600536805021161

data_2206546
_publ_section_title
Bis(acetylacetonato-\k^2^<i>O</i>,<i>O</i>')(<i>N</i>,<i>N</i>-dimethylaminoethanol-\k^2^<i>N</i>,<i>O</i>)zinc(II)
_journal_coeditor_code           SJ6108
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1539
_journal_page_last               m1541
_journal_paper_doi               10.1107/S1600536805021161
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Zn (C5 H7 O2)2 (C4 H11 N O)]'
_chemical_formula_moiety         'C14 H25 N O5 Zn'
_chemical_formula_sum            'C14 H25 N O5 Zn'
_chemical_formula_weight         352.72
_chemical_melting_point          120
_chemical_name_systematic
;
Bis(acetylacetonato-\k^2^O,O')(N,N-dimethylaminoethanol-\k^2^N,O)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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                105.837(2)
_cell_angle_beta                 103.790(2)
_cell_angle_gamma                97.422(2)
_cell_formula_units_Z            2
_cell_length_a                   7.6131(7)
_cell_length_b                   10.3234(10)
_cell_length_c                   11.7736(11)
_cell_measurement_reflns_used    7241
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      30.50
_cell_measurement_theta_min      2.33
_cell_volume                     845.65(14)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_av_sigmaI/netI    0.0496
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8704
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.88
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.471
_exptl_absorpt_correction_T_max  0.60
_exptl_absorpt_correction_T_min  0.3943
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS in SAINT-Plus; Bruker, 2003)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             372
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.35
_refine_diff_density_max         1.943
_refine_diff_density_min         -1.222
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         4166
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0472
_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^)+(0.0976P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1290
_refine_ls_wR_factor_ref         0.1313
_reflns_number_gt                3852
_reflns_number_total             4166
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj6108.cif
_cod_data_source_block           I
_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_enum 1527 2010-12-29 10:47:43Z saulius 

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 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2206546
_cod_database_fobs_code          2206546