Dehydration-Rehydration Studies on Polytypes of Chloride and Nitrate Layered Double Hydroxides of Nordstrandite and Bayerite: a Comparative Study.
Venkataraman, Kavitha; Thomas, Grace S.; ACS omega 7 (2022) 5393–5400; doi:10.1021/acsomega.1c06630

data_4519350
_publ_section_title
;
 Dehydration-Rehydration Studies on Polytypes of Chloride and Nitrate
 Layered Double Hydroxides of Nordstrandite and Bayerite: a Comparative
 Study.
;
_journal_issue                   6
_journal_name_full               'ACS omega'
_journal_page_first              5393
_journal_page_last               5400
_journal_paper_doi               10.1021/acsomega.1c06630
_journal_volume                  7
_journal_year                    2022
_chemical_compound_source        'Layered Double Hydroxide'
_chemical_formula_analytical     '[Li2 Al4 (OH)12] (NO3)2'
_chemical_formula_moiety         'Li1 Al2 N1 O9'
_chemical_formula_structural     '[Li1 Al2 (OH)6] (NO3)1'
_chemical_formula_sum            'Al2 Li N O9'
_chemical_formula_weight         218.9077
_chemical_name_common
'Lithium Aluminium Nitrate Layered Double Hydroxide'
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90.00000
_cell_angle_beta                 100.51(3)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            2
_cell_length_a                   5.0877(16)
_cell_length_b                   8.814(3)
_cell_length_c                   9.0504(10)
_cell_measurement_temperature    453
_cell_volume                     399.04(19)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      453
_diffrn_detector                 'Scintillation counter'
_diffrn_detector_type            Bruker
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_radiation_polarisn_ratio 0.5
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_source                   X-ray
_diffrn_source_target            NaI
_pd_char_colour                  White
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.020006
_pd_meas_2theta_range_max        100.00000
_pd_meas_2theta_range_min        5.00000
_pd_meas_number_of_points        4751
_pd_proc_2theta_range_inc        0.020006
_pd_proc_2theta_range_max        99.9729
_pd_proc_2theta_range_min        4.9729
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        11.5652
_pd_proc_ls_prof_wR_expected     8.0430
_pd_proc_ls_prof_wR_factor       14.8754
_pd_proc_wavelength              1.541840
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.8
_refine_ls_number_parameters     5
_refine_ls_number_reflns         307
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            8.9546
_cod_data_source_file            ao1c06630_si_002.cif
_cod_data_source_block           Crystal
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/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        399.04(18)
_cod_database_code               4519350
_pd_proc_ls_prof_bragg_r_factor  0.0872
_refine_ls_r_f_factor            0.0486
_pd_proc_ls_prof_cr_factor       28.8632
_pd_proc_ls_prof_cwr_factor      28.9237
_pd_proc_ls_prof_cwr_expected    15.6388
_pd_proc_ls_prof_chi2            3.4206
_pd_proc_ls_prof_echi2           3.4930