Ligand displacement for fixing manganese: relevance to cellular metal ion transport and synthesis of polymeric coordination complexes.
Sanchez-Ballester, Noelia M; Shrestha, Lok Kumar; Elsegood, Mark R. J.; Schmitt, Wolfgang; Ariga, Katsuhiko; Anson, Christopher E.; Hill, Jonathan P.; Powell, Annie K.; Dalton transactions (Cambridge, England : 2003) 42 (2013) 2779–2785; doi:10.1039/c2dt32547k

data_7020938
_publ_section_title
;
 Ligand displacement for fixing manganese: relevance to cellular metal ion
 transport and synthesis of polymeric coordination complexes.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2779
_journal_page_last               2785
_journal_paper_doi               10.1039/c2dt32547k
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety
'C59 H64 Mn2 N2 O12 3-, C3 H18 O6 Mn 3+, 2(C H4 O), H2 O'
_chemical_formula_sum            'C64 H92 Mn3 N2 O21'
_chemical_formula_weight         1390.22
_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, but OH coords other than H18 refined'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                70.363(4)
_cell_angle_beta                 83.939(4)
_cell_angle_gamma                67.134(3)
_cell_formula_units_Z            2
_cell_length_a                   13.172(3)
_cell_length_b                   15.897(3)
_cell_length_c                   19.059(4)
_cell_measurement_reflns_used    832
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      16.14
_cell_measurement_theta_min      2.27
_cell_volume                     3461.9(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX 2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX 2 CCD diffractometer'
_diffrn_measurement_method       '\w rotation with narrow frames'
_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  0.1734
_diffrn_reflns_av_sigmaI/netI    0.1950
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            31865
_diffrn_reflns_theta_full        23.37
_diffrn_reflns_theta_max         23.37
_diffrn_reflns_theta_min         1.68
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.611
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.909
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2008/1, Sheldrick, G.M., (2008)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1466
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.961
_refine_diff_density_min         -0.689
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       0.0022(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     865
_refine_ls_number_reflns         10045
_refine_ls_number_restraints     197
_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_all          0.1827
_refine_ls_R_factor_gt           0.0744
_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^)+(0.0810P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1548
_refine_ls_wR_factor_ref         0.2054
_reflns_number_gt                4622
_reflns_number_total             10045
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c2dt32547k.txt
_cod_data_source_block           jph8
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7020938