Novel lanthanide(iii) coordination networks based on 1,2-bis(4-pyridyl)ethane-N,N'-dioxide and trans-1,2-bis(4-pyridyl)ethene-N,N'-dioxide
Lu, Wen-Jie; Zhang, Lin-Ping; Song, Hai-Bin; Wang, Quan-Ming; Mak, Thomas C. W.; New Journal of Chemistry 26 (2002) 775–781; doi:10.1039/b111660f

data_7050818
_publ_section_title
;
 Novel lanthanide(iii) coordination networks based on
 1,2-bis(4-pyridyl)ethane-N,N'-dioxide and
 trans-1,2-bis(4-pyridyl)ethene-N,N'-dioxide
;
_journal_issue                   6
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              775
_journal_page_last               781
_journal_paper_doi               10.1039/b111660f
_journal_volume                  26
_journal_year                    2002
_chemical_formula_sum            'C36 H38 Cl3 Er N6 O19'
_chemical_formula_weight         1132.33
_chemical_name_systematic        ?
_space_group_IT_number           167
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      167
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :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            6
_cell_length_a                   24.030(15)
_cell_length_b                   24.030(15)
_cell_length_c                   12.815(14)
_cell_measurement_temperature    293(2)
_cell_volume                     6409(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0756
_diffrn_reflns_av_sigmaI/netI    0.0479
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14135
_diffrn_reflns_theta_full        28.21
_diffrn_reflns_theta_max         28.21
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    2.238
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.685
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            'pale pink'
_exptl_crystal_density_diffrn    1.760
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block-like
_exptl_crystal_F_000             3402
_refine_diff_density_max         0.904
_refine_diff_density_min         -1.198
_refine_diff_density_rms         0.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         1759
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0947
_refine_ls_R_factor_gt           0.0568
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0968P)^2^+62.9538P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1565
_refine_ls_wR_factor_ref         0.1844
_reflns_number_gt                1060
_reflns_number_total             1759
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b111660f.txt
_cod_data_source_block           compound_1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
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_sg_symbol_H-M      R-3c
_cod_database_code               7050818