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_7006870
_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            'C132 H140 F18 La6 N32 O38 S6'
_chemical_formula_weight         4150.58
_chemical_name_common            (La6(tpen)4(CO3)6(OTF)6)8CH3CN.2H20
_chemical_name_systematic
;
?
;
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_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
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_cell_angle_beta                 105.91(3)
_cell_angle_gamma                118.09(3)
_cell_formula_units_Z            1
_cell_length_a                   15.965(3)
_cell_length_b                   16.947(3)
_cell_length_c                   18.924(4)
_cell_measurement_temperature    298(2)
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_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.779
_diffrn_measured_fraction_theta_max 0.779
_diffrn_measurement_device_type  'CCD 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
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_diffrn_reflns_av_R_equivalents  0.0170
_diffrn_reflns_av_sigmaI/netI    0.0515
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19405
_diffrn_reflns_theta_full        28.68
_diffrn_reflns_theta_max         28.68
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    1.735
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.709
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2060
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.177
_refine_diff_density_min         -0.499
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     1045
_refine_ls_number_reflns         16219
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0381
_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^)+(0.0439P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0806
_refine_ls_wR_factor_ref         0.0866
_reflns_number_gt                12508
_reflns_number_total             16219
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b514910j.txt
_cod_data_source_block           struc_[La6(tpen)4(CO3)6(OTF)6]8CH3CN.2H20,_3
_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        4033.1(14)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7006870