The first amorphous and crystalline yttrium lactate: synthesis and structural features
Yapryntsev, A. D.; Baranchikov, A. E.; Churakov, A. V.; Kopitsa, G. P.; Silvestrova, A. A.; Golikova, M. V.; Ivanova, O. S.; Gorshkova, Yu. E.; Ivanov, V. K.; RSC Advances 11 (2021) 30195–30205; doi:10.1039/D1RA05923H

data_7243502
_publ_section_title
;
 The first amorphous and crystalline yttrium lactate: synthesis and
 structural features
;
_journal_issue                   48
_journal_name_full               'RSC Advances'
_journal_page_first              30195
_journal_page_last               30205
_journal_paper_doi               10.1039/D1RA05923H
_journal_volume                  11
_journal_year                    2021
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C9 H19 O11 Y'
_chemical_formula_sum            'C9 H19 O11 Y'
_chemical_formula_weight         392.15
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2021-05-24 deposited with the CCDC.	2021-09-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.765(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.5780(8)
_cell_length_b                   5.7390(5)
_cell_length_c                   13.2053(10)
_cell_measurement_reflns_used    5848
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.482
_cell_measurement_theta_min      2.320
_cell_volume                     794.31(11)
_computing_cell_refinement       'SAINT (Bruker, 2018)'
_computing_data_collection       '<i>APEX3</i> (Bruker, 2018)'
_computing_data_reduction        'SAINT (Bruker, 2018)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT (Sheldrick, 2016)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0780
_diffrn_reflns_av_unetI/netI     0.0805
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8780
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_min         1.943
_exptl_absorpt_coefficient_mu    3.720
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_description       needle
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.010
_exptl_transmission_factor_max   0.7461
_exptl_transmission_factor_min   0.6105
_refine_diff_density_max         2.148
_refine_diff_density_min         -1.853
_refine_diff_density_rms         0.162
_refine_ls_abs_structure_details
;
 Flack x determined using 1141 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.009(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3457
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.0727
_refine_ls_R_factor_gt           0.0667
_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^)+(0.0048P)^2^+9.8911P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1523
_refine_ls_wR_factor_ref         0.1561
_reflns_Friedel_coverage         0.817
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.956
_reflns_number_gt                3175
_reflns_number_total             3457
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ra05923h2.cif
_cod_data_source_block           z
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7243502
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.457
_shelx_estimated_absorpt_t_max   0.964
_shelx_res_checksum              32132