Bis(ferrocenyl)porphyrins. Compounds with strong long-range metal‒metal coupling†
Burrell, Anthony K.; Campbell, Wayne M.; Jameson, Geoffrey B.; Officer, David L.; Boyd, Peter D. W.; Zhao, Zhongde; Cocks, Paul A.; Gordon, Keith C.; Chemical Communications  (1999) 637–; doi:10.1039/a900691e

data_7110473
_publ_section_title
;
 Bis(ferrocenyl)porphyrins. Compounds with strong long-range metal--metal
 coupling&#x2020;
;
_journal_issue                   7
_journal_name_full               'Chemical Communications'
_journal_page_first              637
_journal_paper_doi               10.1039/a900691e
_journal_year                    1999
_chemical_formula_sum            'C60 H68 Fe2 N4 Ni O0.25'
_chemical_formula_weight         1019.59
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   28.5339(2)
_cell_length_b                   28.5339(2)
_cell_length_c                   24.60670(10)
_cell_measurement_temperature    293(2)
_cell_volume                     20034.4(2)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.000
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device       'Siemens SMART'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1012
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6852
_diffrn_reflns_theta_full        0.50
_diffrn_reflns_theta_max         23.25
_diffrn_reflns_theta_min         8.18
_exptl_absorpt_coefficient_mu    0.988
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             8608
_exptl_crystal_size_max          0.97
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.358
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1193
_refine_ls_number_reflns         6852
_refine_ls_number_restraints     3511
_refine_ls_restrained_S_all      0.955
_refine_ls_R_factor_all          0.1354
_refine_ls_R_factor_gt           0.0809
_refine_ls_shift/su_max          0.090
_refine_ls_shift/su_mean         0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1100P)^2^+38.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2048
_refine_ls_wR_factor_ref         0.2328
_reflns_number_gt                4023
_reflns_number_total             6852
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            900691esup1.cif
_cod_data_source_block           wax3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      I4(1)/a
_cod_database_code               7110473