Hydrothermal crystal growth and Vernier structures of the metal benzenedicarboxylates MIL-47 and MIL-53 containing guest molecules of benzenecarboxylic acid
Wang, Xiqu; Jacobson, Allan J.; Journal of Solid State Chemistry 236 (2016) 230–235; doi:10.1016/j.jssc.2015.08.014

data_1561580
_publ_section_title
;
 Hydrothermal crystal growth and Vernier structures of the metal
 benzenedicarboxylates MIL-47 and MIL-53 containing guest molecules of
 benzenecarboxylic acid
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              230
_journal_page_last               235
_journal_paper_doi               10.1016/j.jssc.2015.08.014
_journal_volume                  236
_journal_year                    2016
_chemical_formula_sum            'C13.5 H6.75 Al O7.75'
_chemical_formula_weight         319.92
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 89.9905(13)
_cell_angle_gamma                90
_cell_formula_units_Z            64
_cell_length_a                   105.224(4)
_cell_length_b                   12.2441(5)
_cell_length_c                   17.0143(6)
_cell_measurement_temperature    296(2)
_cell_volume                     21920.8(14)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.942
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_device_type  'Bruker ApexII DUO'
_diffrn_measurement_method       'narrow frame'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0632
_diffrn_reflns_av_unetI/netI     0.1351
_diffrn_reflns_Laue_measured_fraction_full 0.942
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_limit_h_max       124
_diffrn_reflns_limit_h_min       -123
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            143987
_diffrn_reflns_point_group_measured_fraction_full 0.942
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_theta_full        66.313
_diffrn_reflns_theta_max         66.313
_diffrn_reflns_theta_min         1.679
_exptl_absorpt_coefficient_mu    1.692
_exptl_absorpt_correction_T_max  0.753
_exptl_absorpt_correction_T_min  0.607
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            clear
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_description       prism
_exptl_crystal_F_000             10416
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.23
_refine_diff_density_max         1.579
_refine_diff_density_min         -0.659
_refine_diff_density_rms         0.213
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2857
_refine_ls_number_reflns         36273
_refine_ls_number_restraints     12801
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.2643
_refine_ls_R_factor_gt           0.1583
_refine_ls_shift/su_max          0.064
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0410P)^2^+146.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3740
_refine_ls_wR_factor_ref         0.4060
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9740
_reflns_number_total             36273
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            JSSC-2016-236-230.cif
_cod_data_source_block           Albdc
_cod_original_cell_volume        21920.8(15)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C13.50 H6.75 Al O7.75'
_cod_database_code               1561580
_shelx_shelxl_version_number     2014/7
_exptl_absorpt_special_details   SADABS