Group 13 Metal Carboxylates: Using Molecular Clusters As Hybrid Building Units in a MIL-53 Type Framework
Wharmby, Michael T.; Snoyek, Malte; Rhauderwiek, Timo; Ritter, Knut; Stock, Norbert; Crystal Growth & Design 14 (2014) 5310–; doi:10.1021/cg501189n

data_4511942
_publ_section_title
;
 Group 13 Metal Carboxylates: Using Molecular Clusters As Hybrid Building
 Units in a MIL-53 Type Framework
;
_journal_issue                   10
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              5310
_journal_paper_doi               10.1021/cg501189n
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety         'C16 H12 Al2 N2 O16'
_chemical_formula_sum            'C16 H12 Al2 N2 O16'
_chemical_formula_weight         542.24
_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
_atom_sites_solution_primary     direct
_audit_creation_date             2013-12-17
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2013.12.10 svn.r2853 for OlexSys, GUI svn.r4736)
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.6630(8)
_cell_length_b                   11.7211(8)
_cell_length_c                   6.4221(4)
_cell_measurement_reflns_used    525
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      55.0
_cell_measurement_theta_min      2.0
_cell_volume                     1013.77(11)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'SIR2008 (Burla et al., 2007)'
_diffrn_ambient_temperature      298.15
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details
;
    Reference Run
      Phi                  : 0.0
      Omega range          : 0.0 - 10.0
      Omega increment      : 10.0
      Exposure time [min]  : 2.0
      Frames               : 1
      Interval [h]         : 0.00

    Run #1
      Phi                  : 0.0
      Omega range          : 0.0 - 150.0
      Omega increment      : 1.0
      Exposure time [min]  : 30.0
      Frames               : 150

    Run #2
      Phi                  : 90.0
      Omega range          : 0.0 - 180.0
      Omega increment      : 1.0
      Exposure time [min]  : 30.0
      Frames               : 180
;
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       \y-scans
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0619
_diffrn_reflns_av_unetI/netI     0.0561
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            6481
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.965
_diffrn_reflns_theta_min         2.303
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.238
_exptl_absorpt_correction_T_max  0.966
_exptl_absorpt_correction_T_min  0.966
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
Gaussian integration over a grid
of 16 x 16 x 16 points =  4096 total grid points
  Based upon method of Burnham (1966)

;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.776
_exptl_crystal_description       Needle
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.324
_refine_diff_density_min         -0.229
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     179
_refine_ls_number_reflns         2415
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.173
_refine_ls_R_factor_all          0.0828
_refine_ls_R_factor_gt           0.0562
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0384P)^2^+0.3642P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1021
_refine_ls_wR_factor_ref         0.1103
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1847
_reflns_number_total             2415
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cg501189n_si_003.cif
_cod_data_source_block           AlPTC2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4511941--4511944.cif.
;
_cod_database_code               4511942
_shelxl_version_number           2013-2
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5A)
;
_shelx_res_checksum              68843
_shelx_hkl_checksum              80002