Double-pillared cobalt Pacman complexes: synthesis, structures and oxygen reduction catalysis.
Devoille, Aline M. J.; Love, Jason B.; Dalton transactions (Cambridge, England : 2003) 41 (2012) 65–72; doi:10.1039/c1dt11424g

data_7017767
_publ_section_title
;
 Double-pillared cobalt Pacman complexes: synthesis, structures and oxygen
 reduction catalysis.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              65
_journal_page_last               72
_journal_paper_doi               10.1039/c1dt11424g
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C35.25 H30.50 B0.33 Co F1.33 N5.25 O'
_chemical_formula_sum            'C35.25 H30.5 B0.33 Co F1.33 N5.25 O'
_chemical_formula_weight         631.53
_chemical_name_systematic
;
?
;
_space_group_IT_number           165
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 3 2"c'
_symmetry_space_group_name_H-M   'P -3 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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            12
_cell_length_a                   27.5796(4)
_cell_length_b                   27.5796(4)
_cell_length_c                   15.5052(3)
_cell_measurement_reflns_used    12926
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      73.1287
_cell_measurement_theta_min      1.8481
_cell_volume                     10213.7(3)
_computing_cell_refinement       'SAINT (SIEMANS, 1995)'
_computing_data_collection       'SMART (SIEMANS, 1993)'
_computing_data_reduction        'SAINT (SIEMANS, 1995)'
_computing_molecular_graphics    'ORTEP (FARRUGIA, 1997)'
_computing_publication_material  'ENCIFER (ALLEN ET AL., 2004)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SUPERFLIP (Palatinus, 2007)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 5.1574
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0535
_diffrn_reflns_av_sigmaI/netI    0.0465
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            50108
_diffrn_reflns_theta_full        73.29
_diffrn_reflns_theta_max         73.29
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    4.286
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68926
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3929
_exptl_crystal_size_max          0.2613
_exptl_crystal_size_mid          0.1428
_exptl_crystal_size_min          0.0669
_platon_squeeze_details
;
;
_refine_diff_density_max         0.807
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.749
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     393
_refine_ls_number_reflns         6781
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.749
_refine_ls_R_factor_all          0.0844
_refine_ls_R_factor_gt           0.0583
_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^)+(0.1588P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1630
_refine_ls_wR_factor_ref         0.1795
_reflns_number_gt                4322
_reflns_number_total             6781
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c1dt11424g.txt
_cod_data_source_block           jl0022
_cod_depositor_comments
;
The following automatic conversions were performed:
'__computing_data_collection' tag replaced with
'_computing_data_collection'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 
;
_cod_original_sg_symbol_H-M      P-3C1
_cod_original_formula_sum        'C35.25 H30.50 B0.33 Co F1.33 N5.25 O'
_cod_database_code               7017767