Ln-MOF Pseudo-Merohedral Twinned Crystalline Family as Solvent-Free Heterogeneous Catalysts
D’Vries, Richard F.; Snejko, Natalia; Iglesias, Marta; Gutiérrez-Puebla, Enrique; Monge, M. Angeles; Crystal Growth & Design 14 (2014) 2516–; doi:10.1021/cg5002336

data_4510246
_publ_section_title
;
 Ln-MOF Pseudo-Merohedral Twinned Crystalline Family as Solvent-Free
 Heterogeneous Catalysts
;
_journal_issue                   5
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2516
_journal_paper_doi               10.1021/cg5002336
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety         'C19 H14 N2 O9.50 S2 Yb'
_chemical_formula_sum            'C19 H14 N2 O9.5 S2 Yb'
_chemical_formula_weight         659.48
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90.094(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.6903(7)
_cell_length_b                   31.1946(10)
_cell_length_c                   6.8692(3)
_cell_measurement_reflns_used    9868
_cell_measurement_temperature    571(2)
_cell_measurement_theta_max      70.24
_cell_measurement_theta_min      2.83
_cell_volume                     4005.0(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      571(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0573
_diffrn_reflns_av_unetI/netI     0.0515
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            47538
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         71.927
_diffrn_reflns_theta_min         1.416
_exptl_absorpt_coefficient_mu    11.164
_exptl_absorpt_correction_T_max  0.7306
_exptl_absorpt_correction_T_min  0.5087
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.187
_exptl_crystal_density_meas      0
_exptl_crystal_description       prism
_exptl_crystal_F_000             2560
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.479
_refine_diff_density_min         -1.999
_refine_diff_density_rms         0.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     598
_refine_ls_number_reflns         7299
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0457
_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^)+(0.0315P)^2^+50.3617P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1078
_refine_ls_wR_factor_ref         0.1138
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6227
_reflns_number_total             7299
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cg5002336_si_001.cif
_cod_data_source_block           rybsilyl_0m
_cod_depositor_comments          'Adding full bibliography for 4510246.cif.'
_cod_original_formula_sum        'C19 H14 N2 O9.50 S2 Yb'
_cod_database_code               4510246
_shelx_estimated_absorpt_t_min   0.509
_shelx_estimated_absorpt_t_max   0.731
_shelxl_version_number           2013-4
_shelx_res_checksum              37820
_shelx_hkl_checksum              92257