Ferrocene and [3]ferrocenophane-based β-diketonato copper(II) and zinc(II) complexes: Synthesis, crystal structure, electrochemistry and catalytic effect on thermal decomposition of ammonium perchlorate
Zhao, Haiying; Zhu, Xueyou; Shang, Yadong; Chen, Shufeng; Li, Baoguo; Bian, Zhanxi; RSC Adv.  (2016) –; doi:10.1039/C6RA02588A

data_7224768
_publ_section_title
;
 Ferrocene and [3]ferrocenophane-based \b-diketonato copper(II) and
 zinc(II) complexes: Synthesis, crystal structure, electrochemistry and
 catalytic effect on thermal decomposition of ammonium perchlorate
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA02588A
_journal_year                    2016
_chemical_formula_sum            'C54 H62 Cu Fe2 O6'
_chemical_formula_weight         982.29
_chemical_name_systematic        Fc8Cu
_space_group_IT_number           14
_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
_audit_update_record
;
2016-01-27 deposited with the CCDC.
2016-03-30 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 99.00(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.400(4)
_cell_length_b                   9.7000(19)
_cell_length_c                   25.900(5)
_cell_measurement_temperature    293(2)
_cell_volume                     5310.1(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0875
_diffrn_reflns_av_sigmaI/netI    0.1043
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            25721
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    0.980
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2060.0
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_platon_squeeze_details
;
;
_refine_diff_density_max         1.589
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     570
_refine_ls_number_reflns         9314
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.1398
_refine_ls_R_factor_gt           0.0799
_refine_ls_shift/su_max          0.100
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1445P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2528
_refine_ls_wR_factor_ref         0.2809
_reflns_number_gt                4383
_reflns_number_total             9314
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ra02588a2.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7224768