Assembling Novel Heterotrimetallic Cu/Co/Ni and Cu/Co/Cd Cores Supported by Diethanolamine Ligand in One-Pot Reactions of Zerovalent Copper with Metal Salts
Dmytro S. Nesterov; Valeriya G. Makhankova; Olga Yu. Vassilyeva; Vladimir N. Kokozay; Larisa A. Kovbasyuk; Brian W. Skelton; Julia Jezierska; Inorganic Chemistry 43 (2004) 7868–7876; doi:10.1021/ic048955w

data_4312061
_publ_section_title
;
 Assembling Novel Heterotrimetallic Cu/Co/Ni and Cu/Co/Cd Cores Supported
 by Diethanolamine Ligand in One-Pot Reactions of Zerovalent Copper with
 Metal Salts
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7868
_journal_page_last               7876
_journal_paper_doi               10.1021/ic048955w
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C36 H80 Co2 Cu2 N12 Ni O16 S4'
_chemical_formula_weight         1369.02
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00000
_cell_angle_beta                 104.056(2)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            2
_cell_length_a                   12.3328(9)
_cell_length_b                   10.2011(8)
_cell_length_c                   22.653(2)
_cell_measurement_reflns_used    5362
_cell_measurement_temperature    150
_cell_measurement_theta_max      36.68
_cell_measurement_theta_min      2.19
_cell_volume                     2764.6(4)
_computing_cell_refinement       'Siemens SAINT (Siemens, 1995)'
_computing_data_collection       'Siemens SMART (Siemens, 1995)'
_computing_data_reduction        'xtal ADDREF SORTRF'
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal BONDLA CIFIO'
_computing_structure_refinement  'xtal CRYLSQ'
_computing_structure_solution    xtal
_diffrn_ambient_temperature      150
_diffrn_measurement_device_type
;
Bruker SMART CCD diffractometer
;
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_detector       'CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .054
_diffrn_reflns_av_sigmaI/netI    .085
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            54368
_diffrn_reflns_theta_max         34.65
_diffrn_reflns_theta_min         1.7
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.902
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  .87
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS; Sheldrick, 1996
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          .27
_exptl_crystal_size_mid          .22
_exptl_crystal_size_min          .2
_refine_diff_density_max         1.748
_refine_diff_density_min         -.523
_refine_ls_goodness_of_fit_all   1.045
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           atomblock
_refine_ls_number_constraints    0
_refine_ls_number_parameters     498
_refine_ls_number_reflns         8512
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          .074
_refine_ls_R_factor_gt           .044
_refine_ls_shift/su_max          .019
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .059
_refine_ls_wR_factor_ref         .052
_reflns_d_resolution_high        .625
_reflns_d_resolution_low         11.935
_reflns_Friedel_coverage         0
_reflns_limit_h_max              19
_reflns_limit_h_min              0
_reflns_limit_k_max              16
_reflns_limit_k_min              0
_reflns_limit_l_max              35
_reflns_limit_l_min              -36
_reflns_number_gt                8512
_reflns_number_total             11859
_reflns_threshold_expression     'F    > 4.00 sig(F   )'
_cod_data_source_file            ic048955wsi20040802_042811.cif
_cod_data_source_block           h293
_cod_original_sg_symbol_Hall     -p_2ybc
_cod_original_formula_sum        'C36 H80 Co2 Cu2 N12 Ni1 O16 S4'
_cod_database_code               4312061