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_4312063
_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            'C18 H44 Br2 Cd Co Cu N5 O9 S'
_chemical_formula_weight         901.34
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   17.709(2)
_cell_length_b                   11.0550(10)
_cell_length_c                   15.941(2)
_cell_measurement_reflns_used    5249
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.16
_cell_measurement_theta_min      2.17
_cell_volume                     3120.8(6)
_computing_cell_refinement       'Siemens SAINT (Siemens, 1995)'
_computing_data_collection       'Siemens SMART (Siemens, 1995)'
_computing_data_reduction        xtal
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal BONDLA CIFIO'
_computing_structure_refinement  'xtal CRYLSQ'
_computing_structure_solution    xtal
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full .99
_diffrn_measured_fraction_theta_max 1.0
_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  .057
_diffrn_reflns_av_sigmaI/netI    .047
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            43030
_diffrn_reflns_theta_full        26.3
_diffrn_reflns_theta_max         26.3
_diffrn_reflns_theta_min         1.84
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    4.554
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  .78
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS; Sheldrick, 1996
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.918
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1796
_exptl_crystal_size_max          .16
_exptl_crystal_size_mid          .1
_exptl_crystal_size_min          .06
_refine_diff_density_max         2.409
_refine_diff_density_min         -.72
_refine_ls_abs_structure_details 'Flack xabs refined'
_refine_ls_abs_structure_Flack   -.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.275
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     347
_refine_ls_number_reflns         2820
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          .066
_refine_ls_R_factor_gt           .05
_refine_ls_shift/su_max          .04
_refine_ls_shift/su_mean         .002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .087
_refine_ls_wR_factor_ref         .072
_reflns_d_resolution_high        .8
_reflns_d_resolution_low         11.031
_reflns_Friedel_coverage         .967
_reflns_limit_h_max              22
_reflns_limit_h_min              0
_reflns_limit_k_max              13
_reflns_limit_k_min              0
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_gt                2820
_reflns_number_total             3312
_reflns_threshold_expression     'F    > 4.00 sig(F   )'
_cod_data_source_file            ic048955wsi20040802_042941.cif
_cod_data_source_block           h356
_cod_original_sg_symbol_Hall     p_2c_-2ac
_cod_original_formula_sum        'C18 H44 Br2 Cd1 Co1 Cu1 N5 O9 S1'
_cod_database_code               4312063