Synthesis and Characterization of Ferrocene-Chelating Heteroscorpionate Complexes of Nickel(II) and Zinc(II).
Abubekerov, Mark; Diaconescu, Paula L.; Inorganic chemistry 54 (2015) 1778–1784; doi:10.1021/ic502691b

data_4342156
_publ_section_title
;
 Synthesis and Characterization of Ferrocene-Chelating Heteroscorpionate
 Complexes of Nickel(II) and Zinc(II).
;
_journal_issue                   4
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1778
_journal_page_last               1784
_journal_paper_doi               10.1021/ic502691b
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C33 H36 B Fe N4 P Zn'
_chemical_formula_weight         651.66
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                85.3940(12)
_cell_angle_beta                 84.2210(12)
_cell_angle_gamma                67.7460(11)
_cell_formula_units_Z            2
_cell_length_a                   10.1105(8)
_cell_length_b                   12.1986(9)
_cell_length_c                   13.4477(10)
_cell_measurement_temperature    100(2)
_cell_volume                     1525.6(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0164
_diffrn_reflns_av_sigmaI/netI    0.0144
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            18106
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    1.343
_exptl_absorpt_correction_T_max  0.8001
_exptl_absorpt_correction_T_min  0.7663
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Bruker AXS area detector scaling and absorption correction'
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             676
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.340
_refine_diff_density_min         -0.285
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         5343
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0245
_refine_ls_R_factor_gt           0.0226
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0345P)^2^+0.8003P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0603
_refine_ls_wR_factor_ref         0.0614
_reflns_number_gt                5000
_reflns_number_total             5343
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic502691b_si_002.cif
_cod_data_source_block           pld1407sm_a
_cod_depositor_comments
'Adding full bibliography for 4342151--4342156.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4342156