Direct synthesis and crystal structure of a new pentanuclear heterotrimetallic Cu/Co/Ni complex with 2-(dimethylamino)ethanol. Discussion of possible “butterfly-like” molecular structure types
Nesterov, Dmytro S.; Graiff, Claudia; Tiripicchio, Antonio; Pombeiro, Armando J. L.; CrystEngComm 13 (2011) 5348–; doi:10.1039/c1ce05049d

data_7206370
_publ_section_title
;
 Direct synthesis and crystal structure of a new pentanuclear
 heterotrimetallic Cu/Co/Ni complex with 2-(dimethylamino)ethanol.
 Discussion of possible &#x201C;butterfly-like&#x201D; molecular
 structure types
;
_journal_issue                   17
_journal_name_full               CrystEngComm
_journal_page_first              5348
_journal_paper_doi               10.1039/c1ce05049d
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C24 H60 Cl4 Co Cu2 N6 Ni2 O6'
_chemical_formula_weight         974.01
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.9611(13)
_cell_length_b                   16.2605(18)
_cell_length_c                   21.915(3)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27
_cell_measurement_theta_min      2
_cell_volume                     3906.0(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'BRUKER SMART 1000'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_sigmaI/netI    0.0212
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            43277
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.86
_diffrn_standards_decay_%        'no decay'
_exptl_absorpt_coefficient_mu    2.749
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.753
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.656
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2012
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.769
_refine_diff_density_min         -0.374
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.948
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         4484
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.948
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0276
_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/[\s2^(Fo2^)+(0.0542P)2^+0.9439P] where P=(Fo2^+2Fc2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0770
_refine_ls_wR_factor_ref         0.0829
_reflns_number_gt                3539
_reflns_number_total             4484
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05049d.txt
_cod_data_source_block           H176
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7206370