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_7217359
_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            'C9 H18 La O9 S3'
_chemical_formula_weight         505.32
_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                103.465(5)
_cell_angle_beta                 95.601(4)
_cell_angle_gamma                117.312(5)
_cell_formula_units_Z            2
_cell_length_a                   8.2735(4)
_cell_length_b                   8.6746(5)
_cell_length_c                   13.5650(7)
_cell_measurement_reflns_used    3860
_cell_measurement_temperature    301(2)
_cell_measurement_theta_max      26.3147
_cell_measurement_theta_min      2.8461
_cell_volume                     817.36(9)
_computing_cell_refinement       CrysAlisPro
_computing_data_collection       CrysAlisPro
_computing_data_reduction        CrysAlisPro
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      301(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  0.0328
_diffrn_reflns_av_sigmaI/netI    0.0498
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5700
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.85
_exptl_absorpt_coefficient_mu    3.035
_exptl_absorpt_correction_T_max  0.7512
_exptl_absorpt_correction_T_min  0.6589
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    2.053
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             498
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.343
_refine_diff_density_min         -1.359
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         3204
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.972
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0309
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0290P)^2^+1.3561P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0676
_refine_ls_wR_factor_ref         0.0706
_reflns_number_gt                2965
_reflns_number_total             3204
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7215852
_cod_data_source_file            c4ce00573b2.cif
_cod_data_source_block           compound5
_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        817.36(7)
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               7217359