A Robust Aluminum Metal-Organic Framework with Temperature-Induced Breathing Effect
Liang, Jie; Li, Xiaohang; Xi, Rubing; Shan, Guangcun; Li, Pei-Zhou; Liu, Jia; Zhao, Yanli; Zou, Ruqiang; ACS Materials Letters  (2020) 220–; doi:10.1021/acsmaterialslett.9b00399

data_4517381
_publ_section_title
;
 A Robust Aluminum Metal-Organic Framework with Temperature-Induced
 Breathing Effect
;
_journal_name_full               'ACS Materials Letters'
_journal_page_first              220
_journal_paper_doi               10.1021/acsmaterialslett.9b00399
_journal_year                    2020
_chemical_formula_analytical     Al2(OH)2(C12N2O4H2)(H2O)0.5
_chemical_formula_moiety         Al2(OH)2(C12N2O4H2)(H2O)0.5
_chemical_formula_sum            'C24 Al2 N4 O12'
_chemical_formula_weight         590.2466
_chemical_name_common            'a aluminum based metal organic framework'
_chemical_name_systematic        1np
_space_group_IT_number           15
_space_group_name_Hall           '-I 2yc'
_space_group_name_H-M_alt        'I 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-I 2yc'
_symmetry_space_group_name_H-M   'I 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.501
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   24.7458
_cell_length_b                   5.635
_cell_length_c                   7.0259
_cell_measurement_temperature    293
_cell_volume                     979.672
_computing_structure_refinement  'Topas Academic V4.1'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Panalytical Enptrean'
_diffrn_measurement_device_type  'Panalytical Enptrean'
_diffrn_radiation_monochromator  'Ge 1 1 1'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Cu K\a1'
_diffrn_radiation_wavelength     1.540596
_exptl_crystal_colour            white
_exptl_crystal_description       plate
_exptl_crystal_recrystallization_method 'hydrothermal synthesis'
_pd_char_colour                  white
_pd_char_particle_morphology     plate
_pd_meas_2theta_range_inc        0.013
_pd_meas_2theta_range_max        119.990
_pd_meas_2theta_range_min        3.003
_pd_meas_number_of_points        9000
_pd_proc_ls_background_function  'Chebychev polynomial'
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_profile_function     'PearsonVII Peak Type'
_pd_proc_ls_prof_R_factor        0.07915
_pd_proc_ls_prof_wR_expected     0.02853
_pd_proc_ls_prof_wR_factor       0.10987
_pd_spec_mounting                ' ?'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   flat_sheet
_refine_ls_goodness_of_fit_all   3.862
_refine_ls_number_parameters     108
_refine_ls_R_I_factor            2.24
_cod_data_source_file            tz9b00399_si_002.cif
_cod_data_source_block
;
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_cod_depositor_comments
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The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        979.6722
_cod_database_code               4517381