Title (type here to add)
Bernert, Thomas; Ley, Morten Brix; Ruiz-Fuertes, Javier; Fischer, Michael; Felderhoff, Michael; Weidenthaler, Claudia; Acta Crystallographica, Section B 72 (2016) 232–240; doi:10.1107/S2052520616000093

data_2108351
_publ_contact_author_address
;
Max-Planck-Institut fuer Kohlenforschung
Kaiser Wilhelm Platz 1
D-45470 Muelheim an der Ruhr
Germany
;
_publ_contact_author_email       cweiden@gwdg.de
_publ_contact_author_name        'Claudia Weidenthaler'
_publ_contact_author_phone       '+49 208 306 2181'
_publ_section_title
;
 Title (type here to add)
;
_publ_section_title_footnote     .
_journal_coden_ASTM              ASBSDK
_journal_coeditor_code           RA5011
_journal_date_accepted           2016-01-04
_journal_date_from_coeditor      2016-01-04
_journal_date_printers_first     2016-01-26
_journal_date_proofs_in          2016-03-04
_journal_date_proofs_out         2016-02-24
_journal_date_recd_electronic    2015-10-30
_journal_issue                   02
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              232
_journal_page_last               240
_journal_paper_category          FA
_journal_paper_doi               10.1107/S2052520616000093
_journal_techeditor_code         B160009
_journal_volume                  72
_journal_year                    2016
_chemical_formula_sum            'C4 H12 Al N'
_chemical_formula_weight         101.13
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_author_name               thomas
_audit_creation_date             2015-04-17T14:44
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
;
2015-04-17T14:44  Initial CIF as created by GSAS2CIF

2015-07-14 # Formatted by publCIF
;
_cell_angle_alpha                90.0
_cell_angle_beta                 90.6602(24)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   7.40203(19)
_cell_length_b                   12.96634(34)
_cell_length_c                   7.28776(17)
_cell_measurement_temperature    293.2
_cell_volume                     699.41(3)
_computing_data_collection       Stoe
_computing_structure_refinement  GSAS
_computing_structure_solution    EXPO2009
_diffrn_ambient_temperature      293.2
_diffrn_detector_type            'Mythen 1K'
_diffrn_measurement_device_type  'Stoe StadiP'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a~1~'
_diffrn_radiation_wavelength     0.7093
_exptl_crystal_density_diffrn    0.960
_pd_block_id                     2015-04-17T14:44|AMAL|thomas|Overall
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  white
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.015
_pd_meas_2theta_range_max        60.105
_pd_meas_2theta_range_min        3.0
_pd_meas_number_of_points        3808
_pd_meas_scan_method             step
_pd_phase_name                   'from DEAA.cif'
_pd_proc_2theta_range_inc        0.015
_pd_proc_2theta_range_max        60.071
_pd_proc_2theta_range_min        2.966
_pd_proc_info_datetime           2015-07-22T11:26:20
_pd_proc_ls_background_function
'   GSAS Background function number 1 with 20 terms.'
_pd_proc_ls_prof_R_factor        0.0528
_pd_proc_ls_prof_wR_expected     0.0570
_pd_proc_ls_prof_wR_factor       0.0673
_pd_proc_number_of_points        3808
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.17
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     74
_refine_ls_number_restraints     45
_refine_ls_R_Fsqd_factor         0.28094
_refine_ls_shift/su_max          0.08
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        0.709
_reflns_d_resolution_low         7.402
_reflns_limit_h_max              20
_reflns_limit_h_min              0
_reflns_limit_k_max              36
_reflns_limit_k_min              0
_reflns_limit_l_max              20
_reflns_limit_l_min              -20
_reflns_number_total             2066
_cod_data_source_file            ra5011sup1.cif
_cod_data_source_block           AMAL_publ
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_angle_publ_flag' value 'N' changed to 'n' according to the
built-in table from CIF Core dictionary named 'cif_core.dic' version
2.4.5 from 2014-11-21 (68 times).

'_geom_bond_publ_flag' value 'N' changed to 'n' according to the
built-in table from CIF Core dictionary named 'cif_core.dic' version
2.4.5 from 2014-11-21 (36 times).

Automatic conversion script
Id: cif_fix_values 6524 2018-11-02 12:15:13Z antanas 
;
_cod_original_cell_volume        699.412(31)
_cod_database_code               2108351