The twinned crystal structure of μ-2,2'-bipyrimidine-1κ^2^<i>N</i>^1^,<i>N</i>^1'^:2κ^2^<i>N</i>^3^,<i>N</i>^3'^-bis{tris[4,4,4-trifluoro-1-(2-thienyl)butane-1,3-dionato-κ^2^<i>O</i>,<i>O</i>']terbium(III)} ethyl acetate solvate
Kirschbaum, Kristin; Fratini, Albert; Swavey, Shawn; Acta Crystallographica Section C 62 (2006) m186–m187; doi:10.1107/S0108270106008389

data_2015302
_publ_section_title
;The twinned crystal structure of
 \m-2,2'-bipyrimidine-1\k^2^<i>N</i>^1^,<i>N</i>^1'^:2\k^2^<i>N</i>^3^,<i>N</i>^3'^-bis{tris[4,4,4-trifluoro-1-(2-thienyl)butane-1,3-dionato-\k^2^<i>O</i>,<i>O</i>']terbium(III)}
 ethyl acetate solvate
;
_journal_coeditor_code           GA1121
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m186
_journal_page_last               m187
_journal_paper_doi               10.1107/S0108270106008389
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac
'[Tb2 (C24 H12 F9 O6 S3)2 (C8 H6 N4)] , C4 H8 O2'
_chemical_formula_moiety         'C56 H30 F18 N4 O12 S6 Tb2 , C4 H8 O2'
_chemical_formula_sum            'C60 H38 F18 N4 O14 S6 Tb2'
_chemical_formula_weight         1891.14
_chemical_melting_point          .536E-305
_chemical_name_systematic
;\m-2,2'-bipyrimidine-1\k^2^N^1^,N1'^:2\k^2^N^3^,N^3'^-
bis{tris[4,4,4-trifluoro-1-(2-thienyl)butane-1,3-dionato-\k^2^O,O']terbium(III)}
ethyl
 acetate solvate
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 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           SHELXL97
_cell_angle_alpha                85.820(2)
_cell_angle_beta                 86.556(2)
_cell_angle_gamma                80.066(2)
_cell_formula_units_Z            2
_cell_length_a                   10.0301(8)
_cell_length_b                   14.1408(11)
_cell_length_c                   24.9919(9)
_cell_measurement_reflns_used    4046
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      2.3
_cell_volume                     3478.2(4)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2004)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      140(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.902
_diffrn_measurement_device_type  'Bruker SMART 6000 CCD area-detector'
_diffrn_measurement_method       \w
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0165
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            23700
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.94
_diffrn_reflns_theta_min         0.82
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.310
_exptl_absorpt_correction_T_max  0.79
_exptl_absorpt_correction_T_min  0.62
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(TWINABS; Sheldrick, 2002; Blessing, 1995)'
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.806
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       columnar
_exptl_crystal_F_000             1852
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.013
_refine_diff_density_min         -0.967
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.177
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     944
_refine_ls_number_reflns         23700
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.181
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0415
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0577P)^2^+15.0158P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1203
_refine_ls_wR_factor_ref         0.1214
_reflns_number_gt                23095
_reflns_number_total             23700
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ga1121.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (16
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (8 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (16
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (8 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2015302
_cod_database_fobs_code          2015302