Synthesis, properties, and magnetism‒structure relationship of lanthanide-based metal‒organic frameworks with (ethylenedithio)acetic acid
Zhuang, Gui-lin; Tan, Li; Chen, Wu-lin; Bai, Jia-qi; Zhong, Xing; Wang, Jian-guo; CrystEngComm 16 (2014) 6963–; doi:10.1039/C4CE00573B

data_7217356
_publ_section_title
;
 Synthesis, properties, and magnetism--structure relationship of
 lanthanide-based metal--organic frameworks with (ethylenedithio)acetic
 acid
;
_journal_issue                   30
_journal_name_full               CrystEngComm
_journal_page_first              6963
_journal_paper_doi               10.1039/C4CE00573B
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C12 H23 N Nd O9 S3'
_chemical_formula_weight         565.73
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                77.261(3)
_cell_angle_beta                 68.453(5)
_cell_angle_gamma                78.843(3)
_cell_formula_units_Z            2
_cell_length_a                   9.1400(5)
_cell_length_b                   11.1538(3)
_cell_length_c                   11.2716(6)
_cell_measurement_reflns_used    5249
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.2214
_cell_measurement_theta_min      2.9363
_cell_volume                     1034.43(9)
_computing_cell_refinement       CrysAlisPro
_computing_data_collection       CrysAlisPro
_computing_data_reduction        CrysAlisPro
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_av_sigmaI/netI    0.0317
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9205
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.94
_exptl_absorpt_coefficient_mu    2.854
_exptl_absorpt_correction_T_max  0.4349
_exptl_absorpt_correction_T_min  0.3948
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.816
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             564
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.35
_refine_diff_density_max         2.611
_refine_diff_density_min         -0.625
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         4058
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0307
_refine_ls_R_factor_gt           0.0269
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0345P)^2^+1.2392P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0706
_refine_ls_wR_factor_ref         0.0728
_reflns_number_gt                3713
_reflns_number_total             4058
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7215849
_cod_data_source_file            c4ce00573b2.cif
_cod_data_source_block           compound2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        1034.43(8)
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               7217356