Synthesis, structures and properties of two new chiral rare earth-organic frameworks constructed by l/d-tartaric acid
Hu, Gonghao; Zhang, Haitao; Miao, Hao; Wang, Jiahong; Xu, Yan; Journal of Solid State Chemistry 229 (2015) 208–212; doi:10.1016/j.jssc.2015.05.025

data_1561853
_publ_section_title
;
 Synthesis, structures and properties of two new chiral rare earth-organic
 frameworks constructed by l/d-tartaric acid
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              208
_journal_page_last               212
_journal_paper_doi               10.1016/j.jssc.2015.05.025
_journal_volume                  229
_journal_year                    2015
_chemical_absolute_configuration L
_chemical_formula_sum            'C6 H12 Ce Cl O9'
_chemical_formula_weight         403.73
_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_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.902(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.9636(10)
_cell_length_b                   7.7537(13)
_cell_length_c                   13.545(2)
_cell_measurement_reflns_used    3950
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.89
_cell_measurement_theta_min      3.03
_cell_volume                     620.37(17)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker Apex2 CCD'
_diffrn_measurement_method       '\w scans'
_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  0.0483
_diffrn_reflns_av_sigmaI/netI    0.0509
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4289
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    3.916
_exptl_absorpt_correction_T_max  0.6508
_exptl_absorpt_correction_T_min  0.5912
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.161
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lamellar
_exptl_crystal_F_000             390
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.618
_refine_diff_density_min         -1.683
_refine_diff_density_rms         0.489
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.197
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         1985
_refine_ls_number_restraints     49
_refine_ls_restrained_S_all      1.194
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0485
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0957P)^2^+4.6799P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1571
_refine_ls_wR_factor_ref         0.1581
_reflns_number_gt                1953
_reflns_number_total             1985
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2015-229-208.cif
_cod_data_source_block           zht-13-2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_cell_volume        620.39(18)
_cod_original_sg_symbol_H-M      'P2(1)   '
_cod_database_code               1561853