Fast and Accurate Quantum Crystallography: From Small to Large, from Light to Heavy.
Malaspina, Lorraine A.; Wieduwilt, Erna K.; Bergmann, Justin; Kleemiss, Florian; Meyer, Benjamin; Ruiz-López, Manuel F; Pal, Rumpa; Hupf, Emanuel; Beckmann, Jens; Piltz, Ross O.; Edwards, Alison J.; Grabowsky, Simon; Genoni, Alessandro; The journal of physical chemistry letters  (2019) 6973–6982; doi:10.1021/acs.jpclett.9b02646

data_8000317
_publ_section_title
;
 Fast and Accurate Quantum Crystallography: From Small to Large, from
 Light to Heavy.
;
_journal_name_full               'The journal of physical chemistry letters'
_journal_page_first              6973
_journal_page_last               6982
_journal_paper_doi               10.1021/acs.jpclett.9b02646
_journal_year                    2019
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C3 H7 N O2'
_chemical_formula_sum            'C3 H7 N O2'
_chemical_formula_weight         89.0947
_chemical_name_common            L-Alanine
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   difmap
_audit_creation_date             2018-12-19T11:11:37-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.9596(2)
_cell_length_b                   12.2828(3)
_cell_length_c                   5.78990(10)
_cell_measurement_reflns_used    9882
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      72.48
_cell_measurement_theta_min      3.32
_cell_measurement_wavelength     0.71073
_cell_volume                     423.824(19)
_computing_cell_refinement       'SAINT V8.37A integration software'
_computing_data_collection       'Bruker APEX2 software'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement
'Tonto (Hirshfeld Atom Fit) 18.12.17 v. 2b3dd9c (Capelli, 2014) and ELMODB'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'APEX-II CCD'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       '\f or \w oscillation scans'
_diffrn_orient_matrix_UB_11      0.155495
_diffrn_orient_matrix_UB_12      -0.042187
_diffrn_orient_matrix_UB_13      0.028926
_diffrn_orient_matrix_UB_21      0.030606
_diffrn_orient_matrix_UB_22      0.160634
_diffrn_orient_matrix_UB_23      0.018594
_diffrn_orient_matrix_UB_31      -0.068662
_diffrn_orient_matrix_UB_32      -0.023937
_diffrn_orient_matrix_UB_33      0.073796
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_unetI/netI     0.0212
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            21264
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         40.238
_diffrn_reflns_theta_min         3.317
_diffrn_source                   'sealed x-ray tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.117
_exptl_absorpt_correction_T_max  0.754
_exptl_absorpt_correction_T_min  0.631
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             192
_exptl_crystal_size_max          0.294
_exptl_crystal_size_mid          0.208
_exptl_crystal_size_min          0.194
_refine_diff_density_max         0.161647
_refine_diff_density_min         -0.161720
_refine_diff_density_rms         0.028848
_refine_ls_abs_structure_details
;
 Flack x determined using 1060 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.1(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.877
_refine_ls_goodness_of_fit_gt    1.877
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     118
_refine_ls_number_reflns         2602
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.021
_refine_ls_R_factor_gt           0.021
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/\s(F)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0235
_refine_ls_wR_factor_gt          0.0235
_refine_ls_wR_factor_ref         0.0739
_reflns_Friedel_coverage         0.716
_reflns_Friedel_fraction_full    1
_reflns_Friedel_fraction_max     1
_reflns_number_gt                2602
_reflns_number_total             2602
_reflns_threshold_expression     'F>0 & F/u(F)>3.0 & |F_calc|>10^-3'
_cod_data_source_file            L-Ala_150K.cif
_cod_data_source_block           L-Ala_150K_HAR-ELMO
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/data/users/saulius/crontab/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 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_sg_symbol_Hall     'p 2ac 2ab'
_cod_original_sg_symbol_H-M      'p 21 21 21'
_cod_database_code               8000317
_shelx_estimated_absorpt_t_min   0.967
_shelx_estimated_absorpt_t_max   0.978
_refine_ls_coordinate_system     cartesian
_refine_ls_svd_threshold         0.1E-02