(1-Ferrocenylbutane-1,3-dionato)[tris(2-aminoethyl)amine]cobalt(II) chloride tetraphenylborate acetone solvate
Yan, Chao-Guo; Liu, Li; Han, Jun; Acta Crystallographica Section E 63 (2007) m683–m684; doi:10.1107/S1600536806045156

data_2212676
_publ_section_title
;
 (1-Ferrocenylbutane-1,3-dionato)[tris(2-aminoethyl)amine]cobalt(II)
 chloride tetraphenylborate acetone solvate
;
_journal_coeditor_code           SF2006
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m683
_journal_page_last               m684
_journal_paper_doi               10.1107/S1600536806045156
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'[Co Fe (C5 H5) (C9 H8 O2) (C6 H18 N4)] (C24 H20 B) Cl, C3 H6 O'
_chemical_formula_moiety
'C20 H31 Co Fe N4 O2 2+, C24 H20 B -, Cl -, C3 H6 O'
_chemical_formula_sum            'C47 H57 B Cl Co Fe N4 O3'
_chemical_formula_weight         887.01
_chemical_name_systematic
;
(1-ferrocenylbutane-1,3-dionato)[tris(2-aminoethyl)amine]cobalt(II)
chloride tetraphenylborate acetone solvate,
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 98.4630(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.0945(3)
_cell_length_b                   12.0255(3)
_cell_length_c                   25.4724(5)
_cell_measurement_reflns_used    3894
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      20.010
_cell_measurement_theta_min      2.249
_cell_volume                     4573.38(17)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL  (Bruker, 2001)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f and \w'
_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  0.0415
_diffrn_reflns_av_sigmaI/netI    0.0526
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            25343
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    0.782
_exptl_absorpt_correction_T_max  0.9330
_exptl_absorpt_correction_T_min  0.7451
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1864
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.399
_refine_diff_density_min         -0.320
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     525
_refine_ls_number_reflns         8977
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0890
_refine_ls_R_factor_gt           0.0476
_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^)+(0.0496P)^2^+1.5874P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1059
_refine_ls_wR_factor_ref         0.1259
_reflns_number_gt                5573
_reflns_number_total             8977
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sf2006.cif
_cod_data_source_block           I
_cod_original_cell_volume        4573.37(17)
_cod_original_sg_symbol_Hall     -P2yn
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2212676
_cod_database_fobs_code          2212676