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_7050823
_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            'C22 H37 Cl Er N3 O21'
_chemical_formula_weight         882.26
_chemical_name_systematic        ?
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                79.512(3)
_cell_angle_beta                 88.198(3)
_cell_angle_gamma                66.963(3)
_cell_formula_units_Z            2
_cell_length_a                   10.1013(16)
_cell_length_b                   11.2822(17)
_cell_length_c                   16.313(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1680.6(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_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  0.0296
_diffrn_reflns_av_sigmaI/netI    0.0798
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11459
_diffrn_reflns_theta_full        27.99
_diffrn_reflns_theta_max         27.99
_diffrn_reflns_theta_min         1.27
_exptl_absorpt_coefficient_mu    2.665
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.890
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            'pale pink'
_exptl_crystal_density_diffrn    1.743
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block-like
_exptl_crystal_F_000             886
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.974
_refine_diff_density_min         -0.816
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         7914
_refine_ls_number_restraints     62
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0421
_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^)+(0.0373P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0842
_refine_ls_wR_factor_ref         0.0919
_reflns_number_gt                6160
_reflns_number_total             7914
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b111660f.txt
_cod_data_source_block           compound_6
_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_sg_symbol_H-M      P-1
_cod_database_code               7050823