Tuning affinity and reversibility for O2 binding in dinuclear Co(ii) complexes.
Vad, Mads S.; Johansson, Frank B.; Seidler-Egdal, Rune Kirk; McGrady, John E.; Novikov, Sergey M.; Bozhevolnyi, Sergey I.; Bond, Andrew D.; McKenzie, Christine J.; Dalton transactions (Cambridge, England : 2003) 42 (2013) 9921–9929; doi:10.1039/c3dt50617g

data_7021467
_publ_section_title
;
 Tuning affinity and reversibility for O2 binding in dinuclear Co(ii)
 complexes.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9921
_journal_page_last               9929
_journal_paper_doi               10.1039/c3dt50617g
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety
;
C38 H41 Cl Co2 N6 O5 2+, 2(B F4 -), 2.25(H2 O)
;
_chemical_formula_sum            'C38 H45.5 B2 Cl Co2 F8 N6 O7.25'
_chemical_formula_weight         1029.23
_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                82.523(1)
_cell_angle_beta                 84.474(1)
_cell_angle_gamma                74.401(1)
_cell_formula_units_Z            2
_cell_length_a                   10.6177(4)
_cell_length_b                   11.6326(4)
_cell_length_c                   18.3035(6)
_cell_measurement_reflns_used    8513
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      28.09
_cell_measurement_theta_min      2.33
_cell_volume                     2154.46(13)
_computing_cell_refinement       'SAINT v.7.06a (Bruker, 2003)'
_computing_data_collection       'APEX2 v.1.0-22 (Bruker-Nonius, 2004)'
_computing_data_reduction        'SAINT v.7.06a (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL v.6.10 (Sheldrick, 2000)'
_computing_publication_material  'SHELXTL v.6.10 (Sheldrick, 2000)'
_computing_structure_refinement  'SHELXTL v.6.10 (Sheldrick, 2000)'
_computing_structure_solution    'SHELXTL v.6.10 (Sheldrick, 2000)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker-Nonius X8APEX-II CCD'
_diffrn_measurement_method       'thin-slice \w and \f 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  0.0307
_diffrn_reflns_av_sigmaI/netI    0.0321
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            48901
_diffrn_reflns_theta_full        28.40
_diffrn_reflns_theta_max         28.40
_diffrn_reflns_theta_min         3.66
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.923
_exptl_absorpt_correction_T_max  0.837
_exptl_absorpt_correction_T_min  0.760
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS v.2.10 (Sheldrick, 2003)
Ratio of minimum to maximum apparent transmission: 0.908358
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1053
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.096
_refine_diff_density_min         -0.741
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     623
_refine_ls_number_reflns         10577
_refine_ls_number_restraints     102
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0438
_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^)+(0.0682P)^2^+1.6951P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1176
_refine_ls_wR_factor_ref         0.1241
_reflns_number_gt                8437
_reflns_number_total             10577
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c3dt50617g.txt
_cod_data_source_block           2
_cod_original_formula_sum        'C38 H45.50 B2 Cl Co2 F8 N6 O7.25'
_cod_database_code               7021467