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_4342151
_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            'C24 H24 B Fe O2 P'
_chemical_formula_weight         442.06
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 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                 92.8850(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.7001(7)
_cell_length_b                   16.5868(13)
_cell_length_c                   14.4047(11)
_cell_measurement_temperature    100(2)
_cell_volume                     2076.1(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.941
_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  0.0244
_diffrn_reflns_av_sigmaI/netI    0.0342
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16452
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.80
_diffrn_reflns_theta_min         2.46
_exptl_absorpt_coefficient_mu    0.821
_exptl_absorpt_correction_T_max  0.9372
_exptl_absorpt_correction_T_min  0.8336
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Bruker AXS area detector scaling and absorption correction'
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.582
_refine_diff_density_min         -0.164
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.004(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         5809
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0263
_refine_ls_R_factor_gt           0.0249
_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/[\s^2^(Fo^2^)+(0.0363P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0608
_refine_ls_wR_factor_ref         0.0612
_reflns_number_gt                5542
_reflns_number_total             5809
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic502691b_si_002.cif
_cod_data_source_block           pld1403sm_a
_cod_depositor_comments
'Adding full bibliography for 4342151--4342156.cif.'
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               4342151