Electrocatalytic four-electron reduction of oxygen to water by a highly flexible cofacial cobalt bisporphyrin
Chang, Christopher J.; Deng, Yongqi; Nocera, Daniel G.; Shi, Chunnian; Anson, Fred C.; Chang, C. K.; Chemical Communications  (2000) 1355–; doi:10.1039/b001620i

data_7110907
_publ_section_title
;
 Electrocatalytic four-electron reduction of oxygen to water by a highly
 flexible cofacial cobalt bisporphyrin
;
_journal_issue                   15
_journal_name_full               'Chemical Communications'
_journal_page_first              1355
_journal_paper_doi               10.1039/b001620i
_journal_year                    2000
_chemical_formula_sum            'C79 H86 Cl2 Co2 N8 O3'
_chemical_formula_weight         1384.32
_chemical_name_common            Co2DPD
_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
_cell_angle_alpha                84.68
_cell_angle_beta                 87.2850(10)
_cell_angle_gamma                71.8840(10)
_cell_formula_units_Z            2
_cell_length_a                   10.9872(2)
_cell_length_b                   13.0824(2)
_cell_length_c                   27.21270(10)
_cell_measurement_temperature    183(2)
_cell_volume                     3700.90(9)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      183(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '\w scans'
_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  0.0334
_diffrn_reflns_av_sigmaI/netI    0.0361
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            15393
_diffrn_reflns_theta_max         23.68
_diffrn_reflns_theta_min         1.50
_exptl_absorpt_coefficient_mu    0.572
_exptl_absorpt_correction_T_max  0.8647
_exptl_absorpt_correction_T_min  0.7339
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_F_000             1456
_refine_diff_density_max         2.626
_refine_diff_density_min         -0.576
_refine_diff_density_rms         0.184
_refine_ls_extinction_coef       0.0114(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.082
_refine_ls_goodness_of_fit_obs   1.080
_refine_ls_matrix_type           full
_refine_ls_number_parameters     879
_refine_ls_number_reflns         10490
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_restrained_S_obs      1.080
_refine_ls_R_factor_all          0.1072
_refine_ls_R_factor_obs          0.0977
_refine_ls_shift/esd_max         -0.756
_refine_ls_shift/esd_mean        0.031
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1589P)^2^+21.3106P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2889
_refine_ls_wR_factor_obs         0.2714
_reflns_number_observed          9358
_reflns_number_total             10494
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b001620isup1.cif
_cod_data_source_block           z
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1589P)^2^+21.3106P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1589P)^2^+21.3106P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3700.93(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7110907