2-D coordination network of a cyclic amide with a lanthanide metal cation and its columnar stacking
Masu, Hyuma; Tominaga, Masahide; Katagiri, Kosuke; Kato, Takako; Azumaya, Isao; CrystEngComm 8 (2006) 578–; doi:10.1039/b607370k

data_7203485
_publ_section_title
;
 2-D coordination network of a cyclic amide with a lanthanide metal
 cation and its columnar stacking
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              578
_journal_paper_doi               10.1039/b607370k
_journal_volume                  8
_journal_year                    2006
_chemical_formula_moiety
'(C24 H21 N3 O3 Yb), 3(C F3 S O3), (C2 H3 N), 3(O H2)'
_chemical_formula_sum            'C29 H30 F9 N4 O15 S3 Yb'
_chemical_formula_weight         1114.79
_chemical_name_systematic
;
?
;
_space_group_IT_number           1
_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                65.2210(10)
_cell_angle_beta                 89.7530(10)
_cell_angle_gamma                82.5270(10)
_cell_formula_units_Z            1
_cell_length_a                   8.63000(10)
_cell_length_b                   11.35010(10)
_cell_length_c                   11.43080(10)
_cell_measurement_reflns_used    6281
_cell_measurement_temperature    150
_cell_measurement_theta_max      23.60
_cell_measurement_theta_min      2.38
_cell_volume                     1006.374(19)
_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      150
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker ApexII 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  0.0380
_diffrn_reflns_av_sigmaI/netI    0.0851
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            19943
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.60
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    2.591
_exptl_absorpt_correction_T_max  0.8814
_exptl_absorpt_correction_T_min  0.6972
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS Sheldrick 1996'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.839
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             551
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.077
_refine_diff_density_min         -1.013
_refine_diff_density_rms         0.128
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.003(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     554
_refine_ls_number_reflns         11010
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      0.963
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0382
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0677
_refine_ls_wR_factor_ref         0.0685
_reflns_number_gt                10810
_reflns_number_total             11010
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b607370k.txt
_cod_data_source_block           1-Yb
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1006.374(17)
_cod_original_sg_symbol_H-M      P1
_cod_database_code               7203485