Microporous La(III) Metal−Organic Framework Using a Semirigid Tricarboxylic Ligand: Synthesis, Single-Crystal to Single-Crystal Sorption Properties, and Gas Adsorption Studies
Lama, Prem; Aijaz, Arshad; Neogi, Subhadip; Barbour, Leonard J.; Bharadwaj, Parimal K.; Crystal Growth & Design 10 (2010) 3410–; doi:10.1021/cg100078b

data_4501538
_publ_section_title
;
 Microporous La(III) Metal&#x2212;Organic Framework Using a Semirigid
 Tricarboxylic Ligand: Synthesis, Single-Crystal to Single-Crystal
 Sorption Properties, and Gas Adsorption Studies
;
_journal_issue                   8
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              3410
_journal_paper_doi               10.1021/cg100078b
_journal_volume                  10
_journal_year                    2010
_chemical_formula_moiety         'C17 H19 La O12'
_chemical_formula_sum            'C17 H19 La O12'
_chemical_formula_weight         554.23
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
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_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                92.329(5)
_cell_angle_beta                 98.804(6)
_cell_angle_gamma                110.796(5)
_cell_formula_units_Z            2
_cell_length_a                   9.480(7)
_cell_length_b                   9.968(5)
_cell_length_c                   11.255(4)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.80
_cell_measurement_theta_min      2.20
_cell_volume                     977.3(9)
_computing_cell_refinement       'SAINT 6.45 ( Bruker, 2003)'
_computing_data_collection       'SMART 5.628 (Bruker, 2003)'
_computing_data_reduction        'SAINT 6.45 ( Bruker, 2003)'
_computing_molecular_graphics    'DIAMOND 2.1e'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'BRUKER SMART APEX'
_diffrn_measurement_method       /w-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  0.0182
_diffrn_reflns_av_sigmaI/netI    0.0410
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6417
_diffrn_reflns_theta_full        27.81
_diffrn_reflns_theta_max         27.81
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    2.250
_exptl_absorpt_correction_T_max  0.7740
_exptl_absorpt_correction_T_min  0.6875
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.883
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             548
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.688
_refine_diff_density_min         -2.252
_refine_diff_density_rms         0.442
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         4593
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.264
_refine_ls_R_factor_all          0.0756
_refine_ls_R_factor_gt           0.0507
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0001P)^2^+29.1851P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1145
_refine_ls_wR_factor_ref         0.1797
_reflns_number_gt                4015
_reflns_number_total             4593
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg100078b_si_002.cif
_cod_data_source_block           Compound1a
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4501538