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_7004445
_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            'C16 H21 Cl Co N7 O7'
_chemical_formula_weight         517.78
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 100.0820(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.2764(4)
_cell_length_b                   11.9332(3)
_cell_length_c                   27.9535(8)
_cell_measurement_reflns_used    9238
_cell_measurement_temperature    85(2)
_cell_measurement_theta_max      33.10
_cell_measurement_theta_min      2.54
_cell_volume                     4031.9(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    'SIR2004 (Burla et al., 2004)'
_diffrn_ambient_temperature      85(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.792
_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  0.0284
_diffrn_reflns_av_sigmaI/netI    0.0203
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            83629
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         33.37
_diffrn_reflns_theta_min         1.48
_exptl_absorpt_coefficient_mu    1.042
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.843241
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.706
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       needle
_exptl_crystal_F_000             2128
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.737
_refine_diff_density_min         -0.932
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         12412
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0435
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0551P)^2^+8.2224P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1130
_refine_ls_wR_factor_ref         0.1181
_reflns_number_gt                10840
_reflns_number_total             12412
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b806981f.txt
_cod_data_source_block           trpyn
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7004445