Fixation of carbon dioxide by macrocyclic lanthanide(iii) complexes under neutral conditions producing self-assembled trimeric carbonato-bridged compounds with μ(3)-η(2):η(2):η(2) bonding.
Bag, Pradip; Dutta, Supriya; Biswas, Papu; Maji, Swarup Kumar; Flörke, Ulrich; Nag, Kamalaksha; Dalton transactions (Cambridge, England : 2003) 41 (2012) 3414–3423; doi:10.1039/c2dt12221a

data_7018616
_publ_section_title
;
 Fixation of carbon dioxide by macrocyclic lanthanide(iii) complexes under
 neutral conditions producing self-assembled trimeric carbonato-bridged
 compounds with \m(3)-\h(2):\h(2):\h(2) bonding.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3414
_journal_page_last               3423
_journal_paper_doi               10.1039/c2dt12221a
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         '(C73 H90 Cl3 N12 O12 Tb3)(Cl O4)4, H2O'
_chemical_formula_sum            'C73 H92 Cl7 N12 O29 Tb3'
_chemical_formula_weight         2326.50
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                69.995(1)
_cell_angle_beta                 63.063(1)
_cell_angle_gamma                78.115(1)
_cell_formula_units_Z            2
_cell_length_a                   17.1645(10)
_cell_length_b                   18.1655(10)
_cell_length_c                   18.1841(10)
_cell_measurement_reflns_used    1936
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      16.08
_cell_measurement_theta_min      2.22
_cell_volume                     4740.9(5)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'SHELXTL and local programs'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.933
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_device_type  'Bruker AXS SMART APEX'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1537
_diffrn_reflns_av_sigmaI/netI    0.3803
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            55351
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.50
_exptl_absorpt_coefficient_mu    2.490
_exptl_absorpt_correction_T_max  0.572
_exptl_absorpt_correction_T_min  0.540
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2320
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.371
_refine_diff_density_min         -1.264
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.759
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1088
_refine_ls_number_reflns         21974
_refine_ls_number_restraints     84
_refine_ls_restrained_S_all      0.759
_refine_ls_R_factor_all          0.2214
_refine_ls_R_factor_gt           0.0668
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0210P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1081
_refine_ls_wR_factor_ref         0.1397
_reflns_number_gt                7042
_reflns_number_total             21974
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt12221a.txt
_cod_data_source_block           6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'geom and difmap' was changed
to 'mixed'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_sg_symbol_H-M      'P-1 '
_cod_database_code               7018616