Exploring the System Lanthanide/Succinate in the Formation of Porous Metal‒Organic Frameworks: Experimental and Theoretical Study
D’Vries, Richard F.; Camps, Ihosvany; Ellena, Javier; Crystal Growth & Design 15 (2015) 3015–; doi:10.1021/acs.cgd.5b00426

data_4512902
_publ_section_title
;
 Exploring the System Lanthanide/Succinate in the Formation of Porous
 Metal--Organic Frameworks: Experimental and Theoretical Study
;
_journal_issue                   6
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              3015
_journal_paper_doi               10.1021/acs.cgd.5b00426
_journal_volume                  15
_journal_year                    2015
_chemical_formula_moiety         'C12 H16 La2 O14'
_chemical_formula_sum            'C12 H16 La2 O14'
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_chemical_name_systematic
;
 ?
;
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_cell_volume                     1068.9(19)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
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_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
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_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_theta_max         27.868
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_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    4.005
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    2.057
_exptl_crystal_description       Needle
_exptl_crystal_F_000             628
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.050
_refine_diff_density_min         -2.070
_refine_diff_density_rms         0.279
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         5027
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.944
_refine_ls_R_factor_all          0.0790
_refine_ls_R_factor_gt           0.0507
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0896P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1343
_refine_ls_wR_factor_ref         0.1555
_reflns_number_gt                3009
_reflns_number_total             5027
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cg5b00426_si_002.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 4512902--4512966.cif.'
_cod_database_code               4512902
_shelx_estimated_absorpt_t_min   0.730
_shelx_estimated_absorpt_t_max   0.885
_shelxl_version_number           2013-4
_shelx_res_checksum              10032
_shelx_hkl_checksum              67218
_shelx_fab_checksum              69306