A heterotrimetallic Cu–Co–Zn complex with the 2,2'-iminodiethanol ligand
Nesterov, Dmytro S.; Kokozay, Volodymyr N.; Skelton, Brian W.; Acta Crystallographica Section C 62 (2006) m246–m248; doi:10.1107/S010827010601523X

data_2015344
_publ_section_title
;
 A heterotrimetallic Cu--Co--Zn complex with the 2,2'-iminodiethanol
 ligand
;
_journal_coeditor_code           BG1028
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m246
_journal_page_last               m248
_journal_paper_doi               10.1107/S010827010601523X
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac
'[Cu Co Zn (C4 H9 N O2)2 (C2 H3 O2)3 (C4 H11 N O2)]'
_chemical_formula_moiety         'C18 H38 Co1 Cu1 N3 O12 Zn1'
_chemical_formula_sum            'C18 H38 Co Cu N3 O12 Zn'
_chemical_formula_weight         676.45
_chemical_name_systematic
;triacetato-1\kO,3\k^4^O,O'-(2,2'-iminodiethanol)-1\k^2^O,O'-bis(2,2'-
iminodiethanolato)-1\k^2^O:2\k^6^O,N,O':3\k^2^O'-cobalt(III)copper(II)zinc(II)
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00000
_cell_angle_beta                 103.916(5)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            2
_cell_length_a                   8.353(3)
_cell_length_b                   12.357(4)
_cell_length_c                   12.934(4)
_cell_measurement_reflns_used    2451
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.1
_cell_measurement_theta_min      2.31
_cell_volume                     1295.8(7)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    Xtal3.5
_computing_publication_material  'BONDLA and CIFIO in  Xtal3.5'
_computing_structure_refinement  'CRYLSQ in Xtal3.5'
_computing_structure_solution    'Xtal3.5 (Hall <i>et al.</i>,  1995)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.0
_diffrn_measured_fraction_theta_max 1.0
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .062
_diffrn_reflns_av_sigmaI/netI    .095
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_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            11690
_diffrn_reflns_theta_full        26.3
_diffrn_reflns_theta_max         26.3
_diffrn_reflns_theta_min         1.62
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.428
_exptl_absorpt_correction_T_max  .86
_exptl_absorpt_correction_T_min  .62
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            dark-green
_exptl_crystal_density_diffrn    1.734
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             698
_exptl_crystal_size_max          .14
_exptl_crystal_size_mid          .09
_exptl_crystal_size_min          .06
_refine_diff_density_max         1.074
_refine_diff_density_min         -.738
_refine_ls_abs_structure_details 'Flack (1983), 3212 Friedel pairs'
_refine_ls_abs_structure_Flack   .05(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.331
_refine_ls_goodness_of_fit_ref   1.178
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     316
_refine_ls_number_reflns         3927
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .09
_refine_ls_R_factor_gt           .065
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .0001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.001F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .118
_refine_ls_wR_factor_ref         .092
_reflns_number_gt                3927
_reflns_number_total             5068
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bg1028.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     p_2yb
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C18 H38 Co1 Cu1 N3 O12 Zn1'
_cod_database_code               2015344
_cod_database_fobs_code          2015344