Structural and photophysical properties of LnIII complexes with 2,2'-bipyridine-6,6'-dicarboxylic acid: surprising formation of a H-bonded network of bimetallic entities†
Bünzli, Jean-Claude G.; Charbonnière, Loïc J.; Ziessel, Raymond F.; Journal of the Chemical Society, Dalton Transactions  (2000) 1917–; doi:10.1039/b000436g

data_7009369
_publ_section_title
;
 Structural and photophysical properties of LnIII complexes with
 2,2'-bipyridine-6,6'-dicarboxylic acid: surprising formation of a
 H-bonded network of bimetallic entities&#x2020;
;
_journal_issue                   12
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1917
_journal_paper_doi               10.1039/b000436g
_journal_year                    2000
_chemical_formula_moiety         'C38 H36 N6 O19 Tb2'
_chemical_formula_sum            'C38 H36 N6 O19 Tb2'
_chemical_formula_weight         1198.59
_chemical_name_systematic        ' ?'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 92.227(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.6780(5)
_cell_length_b                   18.930(1)
_cell_length_c                   15.8188(9)
_cell_measurement_temperature    173
_cell_volume                     4092.8(4)
_computing_publication_material  CIFGEN_IN_OpenMoleN_(_1997)
_computing_structure_refinement  LSFM_OpenMoleN_(_1997)
_computing_structure_solution    Direct_methods_(SIR,_Burla_et_al.,_1989)
_diffrn_ambient_temperature      173
_diffrn_measurement_details
;
  25474 reflections were collected using program Collect
 (Collect Software, Nonius, Delft (The Nederlands), 1997)
 The conditions were as follow : crystal to detector distance =  40. mm.
 Scan angle =  2.3 deg 1 scans of  104 sec per frame.
 Data collection was divided into  2 sets
 with the following starting angles and number of frames

 Set 1 Theta =  9.94 Omega =  180. Kappa =  0.00   76 frames
 Set 2 Theta = -7.63 Kappa =  -173. Phi   =  -40.   17 frames
 Friedel pairs were not averaged. Internal R = 0.03
;
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       '\p scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_av_sigmaI/netI    0.333
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            25474
_diffrn_reflns_theta_max         32.04
_diffrn_reflns_theta_min         2.5
_diffrn_source                   xray_tube
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    3.518
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.95
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             2352
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.020
_refine_diff_density_min         -0.364
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   3.446
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     586
_refine_ls_number_reflns         15332
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.057
_refine_ls_R_factor_gt           0.037
_refine_ls_shift/esd_mean        0.000
_refine_ls_shift/su_max          0.003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4Fo^2^/(\s^2^(Fo^2^) + 0.0049 Fo^4^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.175
_refine_ls_wR_factor_ref         0.053
_reflns_number_gt                15332
_reflns_number_total             20627
_reflns_threshold_expression     >3.0\s(I)
_cod_data_source_file            b000436g.txt
_cod_data_source_block           st403
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4Fo^2^/(\s^2^(Fo^2^) + 0.0049
Fo^4^)' was changed to 'calc'. New tag '_refine_ls_weighting_details'
was created. The value of the new tag was set to 'w =
4Fo^2^/(\s^2^(Fo^2^) + 0.0049 Fo^4^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4092.8(6)
_cod_database_code               7009369