Molecular [Co(iii)Co(ii)] ×2 assemblies of a new bis-phenol/pyrazolyl ligand
Craig, Gavin A.; Costa, José Sánchez; Aguilà, David; Barrios, Leoní A.; Roubeau, Olivier; Teat, Simon J.; Aromí, Guillem; New Journal of Chemistry 35 (2011) 1202–; doi:10.1039/c0nj00861c

data_7052648
_publ_section_title
;
 Molecular [Co(iii)Co(ii)] \\times 2 assemblies of a new
 bis-phenol/pyrazolyl ligand
;
_journal_issue                   6
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1202
_journal_paper_doi               10.1039/c0nj00861c
_journal_volume                  35
_journal_year                    2011
_chemical_formula_moiety         '2(C70 H52 Co4 N12 O7), C5 H5 N'
_chemical_formula_sum            'C145 H109 Co8 N25 O14'
_chemical_formula_weight         2897.01
_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-97
_cell_angle_alpha                88.14(3)
_cell_angle_beta                 76.50(3)
_cell_angle_gamma                80.03(3)
_cell_formula_units_Z            2
_cell_length_a                   16.133(3)
_cell_length_b                   23.373(5)
_cell_length_c                   23.517(5)
_cell_measurement_reflns_used    36672
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.87
_cell_measurement_theta_min      1.97
_cell_volume                     8492(3)
_computing_cell_refinement       'HKL-2000 (Otwinowski & Minor, 1997)'
_computing_data_collection       MxCube
_computing_data_reduction        'HKL-2000 (Otwinowski & Minor, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.918
_diffrn_measured_fraction_theta_max 0.918
_diffrn_measurement_device_type  'Single-axis HUBER diffractometer'
_diffrn_measurement_method       'phi rotation at various kappa'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'ESRF BM16'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.73830
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0664
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            26563
_diffrn_reflns_theta_full        25.74
_diffrn_reflns_theta_max         25.74
_diffrn_reflns_theta_min         1.30
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.903
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL2000, Otwinoski, 2003'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.133
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2964
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
;
_refine_diff_density_max         2.491
_refine_diff_density_min         -1.436
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.741
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1717
_refine_ls_number_reflns         26563
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.741
_refine_ls_R_factor_all          0.1792
_refine_ls_R_factor_gt           0.1561
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4118
_refine_ls_wR_factor_ref         0.4437
_reflns_number_gt                17900
_reflns_number_total             26563
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0nj00861c.txt
_cod_data_source_block           gac183
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7052648