Facile synthesis of heterotrimetallic metal-string complex [NiCoRh(dpa)4Cl2] through direct metal replacement
Ming-Chuan Cheng; Chi-Lun Mai; Chen-Yu Yeh; Gene-Hsiang Lee; Shie-Ming Peng; Chem.Commun. 49 (2013) 7938–; doi:10.1039/c3cc43909g

data_7109685
_publ_section_title
;
 Facile synthesis of heterotrimetallic metal-string complex
 [NiCoRh(dpa)4Cl2] through direct metal replacement
;
_journal_name_full               Chem.Commun.
_journal_page_first              7938
_journal_paper_doi               10.1039/c3cc43909g
_journal_volume                  49
_journal_year                    2013
_chemical_formula_sum            'C44 H42 Cl2 Co2 N12 O Rh'
_chemical_formula_weight         1046.57
_chemical_name_systematic
; 
 ? 
;
_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'
_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                 98.7514(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.9265(3)
_cell_length_b                   15.7081(3)
_cell_length_c                   16.9952(3)
_cell_measurement_reflns_used    25058
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      1.29
_cell_volume                     4202.28(14)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'NONIUS COLLECT'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_diffrn_measurement_method       '\w scans'
_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  0.0403
_diffrn_reflns_av_sigmaI/netI    0.0610
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            25058
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.29
_exptl_absorpt_coefficient_mu    1.348
_exptl_absorpt_correction_T_max  0.667
_exptl_absorpt_correction_T_min  0.597
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.654
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2124
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.188
_refine_diff_density_min         -0.849
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     562
_refine_ls_number_reflns         9595
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0669
_refine_ls_R_factor_gt           0.0373
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0421P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0815
_refine_ls_wR_factor_ref         0.0883
_reflns_number_gt                6641
_reflns_number_total             9595
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc43909g.txt
_cod_data_source_block           ic15211-1
_cod_original_cell_volume        4202.27(13)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7109685