Homochiral lanthanoid(iii) mesoxalate metal‒organic frameworks: synthesis, crystal growth, chirality, magnetic and luminescent properties
Gil-Hernández, Beatriz; Maclaren, Jana K.; Höppe, Henning A.; Pasán, Jorge; Sanchiz, Joaquín; Janiak, Christoph; CrystEngComm 14 (2012) 2635–; doi:10.1039/c2ce06496k

data_7207589
_publ_section_title
;
 Homochiral lanthanoid(iii) mesoxalate metal--organic frameworks:
 synthesis, crystal growth, chirality, magnetic and luminescent properties
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              2635
_journal_paper_doi               10.1039/c2ce06496k
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C9 H18 Nd2 O24'
_chemical_formula_sum            'C9 H18 Nd2 O24'
_chemical_formula_weight         798.71
_chemical_name_systematic
;
catena-\L-[triaqua-1.5(\m-dihydroxymalonato-
\kO,O'':O''',O'''')neodymium(III)]
;
_space_group_IT_number           155
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3 2"'
_symmetry_space_group_name_H-M   'R 3 2 :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   9.69740(10)
_cell_length_b                   9.69740(10)
_cell_length_c                   20.9760(5)
_cell_measurement_reflns_used    9958
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      34.276
_cell_measurement_theta_min      3.107
_cell_volume                     1708.30(5)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'DIAMOND (Crystal Impact, 2009)'
_computing_publication_material  'publCIF (Westrip, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX2 CCD area detector'
_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  0.0307
_diffrn_reflns_av_sigmaI/netI    0.0198
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            20229
_diffrn_reflns_theta_full        36.12
_diffrn_reflns_theta_max         36.12
_diffrn_reflns_theta_min         2.91
_exptl_absorpt_coefficient_mu    4.618
_exptl_absorpt_correction_T_max  0.6813
_exptl_absorpt_correction_T_min  0.6072
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.329
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.915
_refine_diff_density_min         -0.723
_refine_diff_density_rms         0.094
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.004(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     63
_refine_ls_number_reflns         1783
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0160
_refine_ls_R_factor_gt           0.0146
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0120P)^2^+1.7534P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0292
_refine_ls_wR_factor_ref         0.0296
_reflns_number_gt                1714
_reflns_number_total             1783
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce06496k.txt
_cod_data_source_block           ndketo
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_Hall     ' R 3 2" '
_cod_original_sg_symbol_H-M      ' R 3 2'
_cod_database_code               7207589