A new chiral rare-earth organic framework constructed by tartaric acid: synthesis, structural, thermal investigations and optical properties
Belhouas, Ratiba; Trifa, Chahrazed; Bouacida, Sofiane; Benmerad, Belkacem; Souici, Abdel Hafid; Boudaren, Chaouki; Merazig, Hocine; Acta Crystallographica Section C 78 (2022) 314–321; doi:10.1107/S2053229622004302

data_2022597
_publ_section_title
;
 A new chiral rare-earth organic framework constructed by tartaric acid:
 synthesis, structural, thermal investigations and optical properties
;
_journal_coeditor_code           WP3026
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              314
_journal_page_last               321
_journal_paper_doi               10.1107/S2053229622004302
_journal_volume                  78
_journal_year                    2022
_chemical_absolute_configuration unk
_chemical_formula_iupac          '[Ce (C4 H4 O6) (H2 O1)3] Cl'
_chemical_formula_moiety         'C4 H10 Ce O9 +, Cl -'
_chemical_formula_sum            'C4 H10 Ce Cl O9'
_chemical_formula_weight         377.69
_chemical_name_systematic
;
Poly[[triaqua(\m~4~-<i>L</i>-tartrato)cerium(III)] chloride]
;
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_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           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 97.8160(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.90970(10)
_cell_length_b                   7.7974(2)
_cell_length_c                   11.7206(3)
_cell_measurement_reflns_used    9267
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      41.97
_cell_measurement_theta_min      3.15
_cell_volume                     535.07(2)
_computing_cell_refinement
;
APEX2 (Bruker, 2011)
;
_computing_data_collection
;
APEX2 (Bruker, 2011)
;
_computing_data_reduction
;
APEX2 (Bruker, 2011)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and
DIAMOND (Brandenburg & Berndt, 2001)
;
_computing_publication_material
;
WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SIR2002 (Burla <i>et al.</i>,  2005)
;
_diffrn_ambient_temperature      296(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_unetI/netI     0.0431
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8182
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         27.473
_diffrn_reflns_theta_min         3.147
_exptl_absorpt_coefficient_mu    4.531
_exptl_absorpt_correction_T_max  0.7499
_exptl_absorpt_correction_T_min  0.6086
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2002)
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.344
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             362
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.726
_refine_diff_density_min         -0.416
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 1056 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   0.003(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     162
_refine_ls_number_reflns         2403
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0195
_refine_ls_R_factor_gt           0.0189
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0034P)^2^+0.0910P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0425
_refine_ls_wR_factor_ref         0.0428
_reflns_number_gt                2351
_reflns_number_total             2403
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wp3026sup1.cif
_cod_data_source_block           TCH
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2022597
_shelx_hkl_checksum              34133
_shelx_res_checksum              13062