A synthetic strategy for a new series of oxo-centered tricobalt complexes with mixed bridging ligands of acetate and pyrazolate anions.
Yoshida, Jun; Kondo, Shohei; Yuge, Hidetaka; Dalton transactions (Cambridge, England : 2003) 42 (2013) 2406–2413; doi:10.1039/c2dt31988h

data_7020787
_publ_section_title
;
 A synthetic strategy for a new series of oxo-centered tricobalt complexes
 with mixed bridging ligands of acetate and pyrazolate anions.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2406
_journal_page_last               2413
_journal_paper_doi               10.1039/c2dt31988h
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C32 H39 Co3 F6 N13 O7 P'
_chemical_formula_weight         1039.52
_chemical_name_systematic
;
?
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_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_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                   14.5714(10)
_cell_length_b                   19.7339(13)
_cell_length_c                   33.610(2)
_cell_measurement_reflns_used    8735
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.348
_cell_measurement_theta_min      2.3937
_cell_volume                     9664.6(11)
_computing_cell_refinement       'SAINT V7.68A (Bruker AXS, 2009)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1004
_diffrn_reflns_av_unetI/netI     0.0643
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            104761
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         1.21
_exptl_absorpt_coefficient_mu    1.128
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4224
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_platon_squeeze_details
;
;
_refine_diff_density_max         0.708
_refine_diff_density_min         -0.605
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       0.00036(5)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.927
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     650
_refine_ls_number_reflns         11120
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      0.925
_refine_ls_R_factor_all          0.1008
_refine_ls_R_factor_gt           0.0537
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1609
_reflns_number_gt                6973
_reflns_number_total             11120
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31988h.txt
_cod_data_source_block           tris-2
_cod_original_cell_volume        9664.5(11)
_cod_database_code               7020787