Investigation on the growth aspects and properties of rubidium hydrogen succinate hydrate single crystal for NLO applications
Kavitha, S.; Vizhi, R. Ezhil; RSC Advances 14 (2024) 6016–6027; doi:10.1039/D3RA07579F

data_7248180
_publ_section_title
;
 Investigation on the growth aspects and properties of rubidium hydrogen
 succinate hydrate single crystal for NLO applications
;
_journal_issue                   9
_journal_name_full               'RSC Advances'
_journal_page_first              6016
_journal_page_last               6027
_journal_paper_doi               10.1039/D3RA07579F
_journal_volume                  14
_journal_year                    2024
_chemical_formula_sum            'C6 H7 O6 Rb'
_chemical_formula_weight         260.59
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-09-27 deposited with the CCDC.	2024-01-11 downloaded from the CCDC.
;
_cell_angle_alpha                73.068(4)
_cell_angle_beta                 67.252(4)
_cell_angle_gamma                68.824(4)
_cell_formula_units_Z            2
_cell_length_a                   7.6763(10)
_cell_length_b                   7.9380(10)
_cell_length_c                   8.2274(11)
_cell_measurement_reflns_used    11924
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      28.277
_cell_measurement_theta_min      2.727
_cell_volume                     424.37(10)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            11924
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.277
_diffrn_reflns_theta_min         2.727
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    5.829
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.039
_exptl_crystal_description       block
_exptl_crystal_F_000             256
_refine_diff_density_max         0.438
_refine_diff_density_min         -0.584
_refine_diff_density_rms         0.129
_refine_ls_extinction_coef       0.131(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         2106
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0292
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0445P)^2^+0.0732P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0697
_refine_ls_wR_factor_ref         0.0725
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1932
_reflns_number_total             2106
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ra07579f2.cif
_cod_data_source_block           shelx
_cod_database_code               7248180
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              61652
_shelx_hkl_checksum              52276