Series of anion-directed lanthanide-rigid-flexible frameworks: syntheses, structures, luminescence and magnetic properties
Feng, Xun; Wang, Li-Ya; Zhao, Jian-She; Wang, Jian-Ge; Weng, Ng Seik; Liu, Bin; Shi, Xin-Ge; CrystEngComm 12 (2010) 774–; doi:10.1039/b913977j

data_7211740
_publ_section_title
;
 Series of anion-directed lanthanide-rigid-flexible frameworks: syntheses,
 structures, luminescence and magnetic properties
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              774
_journal_paper_doi               10.1039/b913977j
_journal_volume                  12
_journal_year                    2010
_chemical_formula_sum            'C22 H34 N2 O38 Sm4'
_chemical_formula_weight         1535.91
_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                93.858(2)
_cell_angle_beta                 103.532(2)
_cell_angle_gamma                107.906(2)
_cell_formula_units_Z            1
_cell_length_a                   8.2591(17)
_cell_length_b                   10.651(2)
_cell_length_c                   13.120(3)
_cell_measurement_reflns_used    3833
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      28.19
_cell_measurement_theta_min      2.40
_cell_volume                     1055.6(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0201
_diffrn_reflns_av_sigmaI/netI    0.0303
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7897
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.40
_exptl_absorpt_coefficient_mu    5.604
_exptl_absorpt_correction_T_max  0.4157
_exptl_absorpt_correction_T_min  0.2445
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.416
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             732
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.038
_refine_diff_density_min         -0.995
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         3897
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0253
_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^)+(0.0275P)^2^+0.5468P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0572
_refine_ls_wR_factor_ref         0.0601
_reflns_number_gt                3403
_reflns_number_total             3897
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b913977j.txt
_cod_data_source_block           3a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1055.5(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7211740