Reactions of ferrocenylboranes with 2,5-bis(pyridyl)pyrazine and quaterpyridine: charge-transfer complexes and redox-active macrocycles
Li Ding; Kuangbiao Ma; Gerd Dürner; Michael Bolte; Fabrizia Fabrizi de Biani; Piero Zanello; Matthias Wagner; J. Chem. Soc., Dalton Trans.  (2002) 1566–1573; doi:10.1039/b110993f

data_7011350
_publ_section_title
;
 Reactions of ferrocenylboranes with 2,5-bis(pyridyl)pyrazine and
 quaterpyridine: charge-transfer complexes and redox-active macrocycles
;
_journal_issue                   8
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              1566
_journal_page_last               1573
_journal_paper_doi               10.1039/b110993f
_journal_year                    2002
_chemical_formula_sum            'C40 H34 B2 F12 Fe N8 P2'
_chemical_formula_weight         994.16
_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                109.470(5)
_cell_angle_beta                 94.120(5)
_cell_angle_gamma                113.171(5)
_cell_formula_units_Z            2
_cell_length_a                   12.973(5)
_cell_length_b                   14.478(5)
_cell_length_c                   15.575(5)
_cell_measurement_reflns_used    135
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.73
_cell_measurement_theta_min      2.68
_cell_volume                     2465.1(15)
_computing_cell_refinement       'X-Area (Stoe & Cie, 2001)'
_computing_data_collection       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'X-Area (Stoe & Cie, 2001)'
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 1991)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.916
_diffrn_measured_fraction_theta_max 0.916
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       \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  0.0982
_diffrn_reflns_av_sigmaI/netI    0.1190
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            26884
_diffrn_reflns_theta_full        28.04
_diffrn_reflns_theta_max         28.04
_diffrn_reflns_theta_min         2.68
_exptl_absorpt_coefficient_mu    0.453
_exptl_absorpt_correction_T_max  0.8762
_exptl_absorpt_correction_T_min  0.6861
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   refdelf
_exptl_crystal_colour            dark_blue
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.90
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.970
_refine_diff_density_min         -0.491
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.864
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     586
_refine_ls_number_reflns         10943
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.864
_refine_ls_R_factor_all          0.1582
_refine_ls_R_factor_gt           0.0841
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1468P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2170
_refine_ls_wR_factor_ref         0.2589
_reflns_number_gt                4469
_reflns_number_total             10943
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b110993f.txt
_cod_data_source_block           wagner1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7011350