Rubidium bis(2-methyllactato)borate monohydrate
Gokila, Govindharajan; Thiruvalluvar, Aravazhi Amalan; Ramachandra Raja, Chidambaram; IUCrData 4 (2019) x190039–; doi:10.1107/S2414314619000397

data_1550483
_publ_section_title
;
 Rubidium bis(2-methyllactato)borate monohydrate
;
_journal_coeditor_code           WM4095
_journal_issue                   1
_journal_name_full               IUCrData
_journal_page_first              x190039
_journal_paper_doi               10.1107/S2414314619000397
_journal_volume                  4
_journal_year                    2019
_chemical_formula_iupac          '[Rb (C8 H12 B O6) (H2 O)]'
_chemical_formula_moiety         'C8 H14 B O7 Rb'
_chemical_formula_sum            'C8 H14 B O7 Rb'
_chemical_formula_weight         318.47
_chemical_name_common
;
Rubidium bis(2-methyllactato)borate monohydrate
;
_chemical_name_systematic
;
Poly[aqua[\m~4~-bis(2-methyllactato)borato]rubidium]
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 92.202(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.3075(3)
_cell_length_b                   10.4488(4)
_cell_length_c                   15.5630(6)
_cell_measurement_reflns_used    9895
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.43
_cell_measurement_theta_min      3.13
_cell_volume                     1349.92(9)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX3 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012), PLATON (Spek, 2009)
;
_computing_publication_material
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b), PLATON (Spek, 2009)
and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT 2014/5 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker Kappa APEX3 CMOS diffractometer'
_diffrn_measurement_method       '\w and \f scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0618
_diffrn_reflns_av_unetI/netI     0.0484
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            39188
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.681
_diffrn_reflns_theta_min         3.361
_exptl_absorpt_coefficient_mu    3.685
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.5175
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Krause <i>et al.</i>, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.539
_refine_diff_density_min         -0.801
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         4927
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.1106
_refine_ls_R_factor_gt           0.0513
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0378P)^2^+0.7957P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0879
_refine_ls_wR_factor_ref         0.1046
_reflns_number_gt                2964
_reflns_number_total             4927
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm4095sup1.cif
_cod_data_source_block           I
_cod_database_code               1550483
_shelx_estimated_absorpt_t_min   0.608
_shelx_estimated_absorpt_t_max   0.710
_shelx_hkl_checksum              96511
_shelx_res_checksum              67581
_cod_database_fobs_code 1550483