Fixation of atmospheric CO2 by a dimeric lanthanum hydroxide complex; assembly of an unusual hexameric carbonate.
Natrajan, Louise; Pécaut, Jacques; Mazzanti, Marinella; Dalton transactions (Cambridge, England : 2003)  (2006) 1002–1005; doi:10.1039/b514910j

data_7006869
_publ_section_title
;
 Fixation of atmospheric CO2 by a dimeric lanthanum hydroxide complex;
 assembly of an unusual hexameric carbonate.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1002
_journal_page_last               1005
_journal_paper_doi               10.1039/b514910j
_journal_year                    2006
_chemical_formula_sum            'C62 H67 F12 La2 N15 O14 S4'
_chemical_formula_weight         1880.37
_chemical_name_common            (La(tpen)(OH))2(Otf)4.3CH3CN
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                78.59(3)
_cell_angle_beta                 84.49(3)
_cell_angle_gamma                81.36(3)
_cell_formula_units_Z            2
_cell_length_a                   14.056(3)
_cell_length_b                   15.309(3)
_cell_length_c                   18.514(4)
_cell_measurement_temperature    223(2)
_cell_volume                     3851.8(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.851
_diffrn_measured_fraction_theta_max 0.851
_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  0.0112
_diffrn_reflns_av_sigmaI/netI    0.0262
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            22899
_diffrn_reflns_theta_full        28.68
_diffrn_reflns_theta_max         28.68
_diffrn_reflns_theta_min         2.34
_exptl_absorpt_coefficient_mu    1.301
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1884
_refine_diff_density_max         0.712
_refine_diff_density_min         -0.641
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1128
_refine_ls_number_reflns         16895
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0298
_refine_ls_shift/su_max          0.087
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0357P)^2^+2.7510P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0710
_refine_ls_wR_factor_ref         0.0761
_reflns_number_gt                13832
_reflns_number_total             16895
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b514910j.txt
_cod_data_source_block           struc_2,_[La(tpen)(OH)]2(Otf)4.3CH3CN
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        3852.0(13)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7006869