Remarkable structural diversity and single-crystal-to-single-crystal transformations in sulfone functionalized lanthanide MOFs
Neofotistou, Eleftheria; Malliakas, Christos D.; Trikalitis, Pantelis N.; CrystEngComm 12 (2010) 1034–; doi:10.1039/b918269c

data_7212020
_publ_section_title
;
 Remarkable structural diversity and single-crystal-to-single-crystal
 transformations in sulfone functionalized lanthanide MOFs
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              1034
_journal_paper_doi               10.1039/b918269c
_journal_volume                  12
_journal_year                    2010
_chemical_formula_sum            'C63 H67 La2 N7 O25 S3'
_chemical_formula_weight         1696.24
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.891(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.5011(13)
_cell_length_b                   16.7853(12)
_cell_length_c                   24.2950(17)
_cell_measurement_reflns_used    9999
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      16.93
_cell_measurement_theta_min      5.85
_cell_volume                     7326.2(9)
_computing_data_collection       APEX2
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.955
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_wavelength     0.40759
_diffrn_reflns_av_R_equivalents  0.0946
_diffrn_reflns_av_sigmaI/netI    0.0691
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            161465
_diffrn_reflns_theta_full        16.93
_diffrn_reflns_theta_max         16.93
_diffrn_reflns_theta_min         5.85
_exptl_absorpt_coefficient_mu    0.700
_exptl_absorpt_correction_T_max  0.7443
_exptl_absorpt_correction_T_min  0.6334
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             3424
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         4.110
_refine_diff_density_min         -2.563
_refine_diff_density_rms         0.195
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.388
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     901
_refine_ls_number_reflns         21354
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.402
_refine_ls_R_factor_all          0.1485
_refine_ls_R_factor_gt           0.0717
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0600P)^2^+30.4768P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1693
_refine_ls_wR_factor_ref         0.2192
_reflns_number_gt                12719
_reflns_number_total             21354
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b918269c.txt
_cod_data_source_block           La2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7212020