The donor ability of the chelated carbonate ligand: protonation and metallation of [(L)Co(O2CO)]+ complexes in aqueous solution
McClintock, Lisa F.; Cavigliasso, Germán; Stranger, Robert; Blackman, Allan G.; Dalton Transactions  (2008) 4984–4992; doi:10.1039/b806981f

data_7004443
_publ_section_title
;
 The donor ability of the chelated carbonate ligand: protonation and
 metallation of [(L)Co(O2CO)]+ complexes in aqueous solution
;
_journal_issue                   37
_journal_name_full               'Dalton Transactions'
_journal_page_first              4984
_journal_page_last               4992
_journal_paper_doi               10.1039/b806981f
_journal_year                    2008
_chemical_formula_sum            'C32 H54 Cl8 Co2 N14 O13 Zn3'
_chemical_formula_weight         1440.46
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.376(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.9731(9)
_cell_length_b                   17.371(5)
_cell_length_c                   15.764(5)
_cell_measurement_reflns_used    9294
_cell_measurement_temperature    85(2)
_cell_measurement_theta_max      29.60
_cell_measurement_theta_min      2.34
_cell_volume                     5348(2)
_computing_cell_refinement       'ApexII and SAINT (Bruker, 2001)'
_computing_data_collection       'ApexII (Bruker, 2004)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'WinGX (Farrugia, 1999)'
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1997)'
_diffrn_ambient_temperature      85(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Kappa ApexII area detector'
_diffrn_measurement_method       'phi and omega 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  0.0339
_diffrn_reflns_av_sigmaI/netI    0.0248
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            118100
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.74
_diffrn_reflns_theta_min         1.04
_exptl_absorpt_coefficient_mu    2.403
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.731833
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.789
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       needle
_exptl_crystal_F_000             2912
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.863
_refine_diff_density_min         -0.658
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     697
_refine_ls_number_reflns         15187
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0235
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0199P)^2^+3.5040P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0515
_refine_ls_wR_factor_ref         0.0548
_reflns_number_gt                12734
_reflns_number_total             15187
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b806981f.txt
_cod_data_source_block           lmc3
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7004443