Large-Scale Computation of Nuclear Magnetic Resonance Shifts for Paramagnetic Solids Using CP2K.
Mondal, Arobendo; Gaultois, Michael W.; Pell, Andrew J.; Iannuzzi, Marcella; Grey, Clare P.; Hutter, Jürg; Kaupp, Martin; Journal of chemical theory and computation  (2017) –; doi:10.1021/acs.jctc.7b00991

data_1548454
_publ_section_title
;
 Large-Scale Computation of Nuclear Magnetic Resonance Shifts for
 Paramagnetic Solids Using CP2K.
;
_journal_name_full               'Journal of chemical theory and computation'
_journal_paper_doi               10.1021/acs.jctc.7b00991
_journal_year                    2017
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C3 H5 O3 -, Li +'
_chemical_formula_sum            'C3 H5 Li O3'
_chemical_formula_weight         96.01
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 98.226(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.5412(4)
_cell_length_b                   4.8838(4)
_cell_length_c                   10.1982(10)
_cell_measurement_reflns_used    1681
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      66.76
_cell_measurement_theta_min      4.38
_cell_volume                     223.85(3)
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  SHELXL
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8-QUEST PHOTON-100'
_diffrn_measurement_method       '\w and \f-scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0531
_diffrn_reflns_av_unetI/netI     0.0492
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2423
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        66.966
_diffrn_reflns_theta_max         66.966
_diffrn_reflns_theta_min         4.380
_diffrn_source                   'Incoatec I\mS Cu microsource'
_exptl_absorpt_coefficient_mu    1.064
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.5135
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_description       lath
_exptl_crystal_F_000             100
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.172
_refine_diff_density_min         -0.204
_refine_diff_density_rms         0.049
_refine_ls_abs_structure_details
;
Absolute structure assigned from known L-lactate material.
(S)-configuration at C2
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     69
_refine_ls_number_reflns         769
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0444
_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^)+(0.0636P)^2^+0.0995P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1127
_refine_ls_wR_factor_ref         0.1206
_reflns_Friedel_coverage         0.720
_reflns_Friedel_fraction_full    0.942
_reflns_Friedel_fraction_max     0.942
_reflns_number_gt                686
_reflns_number_total             769
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ct7b00991_si_002.cif
_cod_data_source_block           CG_B2_0003
_cod_database_code               1548454
_cambridge_user_name             'Michael Gaultois'
_cambridge_user_crsid            mg757
_cambridge_supervisor_name       'Clare Grey'
_cambridge_supervisor_crsid      cpg27
_cambridge_crystallographer_name 'Andrew Bond'
_cambridge_crystallographer_crsid adb29
_cambridge_sample_id             'MWG Li-lactate'
_cambridge_data_id               CG_B2_0003
_ccdc_publ_extra_info
;
_cambridge_sample_id MWG Li-lactate
_cambridge_data_id CG_B2_0003
;
_shelx_estimated_absorpt_t_min   0.741
_shelx_estimated_absorpt_t_max   0.979
_shelx_res_checksum              49507
_shelx_hkl_checksum              44203