Tailoring dicobalt Pacman complexes of Schiff-base calixpyrroles towards dioxygen reduction catalysis.
Askarizadeh, Elham; Yaghoob, Sahar Bani; Boghaei, Davar M; Slawin, Alexandra M Z; Love, Jason B; Chemical communications (Cambridge, England) 46 (2010) 710–712; doi:10.1039/b923189g

data_7105196
_publ_section_title
;
 Tailoring dicobalt Pacman complexes of Schiff-base calixpyrroles
 towards dioxygen reduction catalysis.
;
_journal_issue                   5
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              710
_journal_page_last               712
_journal_paper_doi               10.1039/b923189g
_journal_volume                  46
_journal_year                    2010
_chemical_formula_sum            'C71 H54 Cl12 Co2 N9 O'
_chemical_formula_weight         1592.49
_chemical_name_systematic
;
?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2008-11-25T14:00:20-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.627(2)
_cell_length_b                   22.087(3)
_cell_length_c                   30.628(4)
_cell_measurement_reflns_used    20612
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.4967
_cell_measurement_theta_min      1.6561
_cell_volume                     13953(3)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis 2007)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.7059
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device
;
Mercury (2x2 bin mode)
;
_diffrn_measurement_method       dtprofit.ref
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.0484
_diffrn_orient_matrix_UB_12      -0.0014
_diffrn_orient_matrix_UB_13      -0.0022
_diffrn_orient_matrix_UB_21      0.0021
_diffrn_orient_matrix_UB_22      0.0396
_diffrn_orient_matrix_UB_23      0.0219
_diffrn_orient_matrix_UB_31      0.0008
_diffrn_orient_matrix_UB_32      -0.0159
_diffrn_orient_matrix_UB_33      0.0285
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2903
_diffrn_reflns_av_unetI/netI     0.2266
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            85490
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        25.33
_diffrn_reflns_theta_max         25.33
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    0.987
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.8533
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             6472
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.985
_refine_diff_density_min         -0.785
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     859
_refine_ls_number_reflns         12745
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.2146
_refine_ls_R_factor_gt           0.0981
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0896P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2
_refine_ls_wR_factor_ref         0.2514
_reflns_number_gt                5685
_reflns_number_total             12745
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            b923189g.txt
_cod_data_source_block           mer
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' 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      Pbca
_cod_database_code               7105196