2,2',2''-Nitrilotris(ethylammonium) tris(pyridine-2,6-dicarboxylato-κ^3^<i>O</i>,<i>N</i>,<i>O</i>')terbate(III) hexahydrate
Chen, Lin; Yin, Xian-Hong; Tan, Min-Yu; Xia, Chun-Gu; Yu, Kai-Bei; Acta Crystallographica Section E 58 (2002) m666–m668; doi:10.1107/S1600536802018536

data_2201400
_publ_section_title
;2,2',2''-Nitrilotris(ethylammonium)
 tris(pyridine-2,6-dicarboxylato-\k^3^<i>O</i>,<i>N</i>,<i>O</i>')terbate(III)
 hexahydrate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m666
_journal_page_last               m668
_journal_paper_doi               10.1107/S1600536802018536
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Tb (C7 H3 N O4)3] (C6 H21 N4), 6H2 O'
_chemical_formula_moiety         'C6 H21 N4 3+, C21 H9 N3 O12 Tb 3-, 6H2 O'
_chemical_formula_sum            'C27 H42 N7 O18 Tb'
_chemical_formula_weight         911.60
_chemical_name_systematic
;
2,2',2''-Nitrilotris(ethylammonium)
tris(pyridine-2,6-dicarboxylato-\k^3^O,N,O')terbate(III) hexahydrate
;
_space_group_IT_number           2
_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
_cell_angle_alpha                87.310(10)
_cell_angle_beta                 71.24(2)
_cell_angle_gamma                65.66(2)
_cell_formula_units_Z            2
_cell_length_a                   10.538(2)
_cell_length_b                   12.068(3)
_cell_length_c                   15.747(3)
_cell_measurement_reflns_used    38
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      15.51
_cell_measurement_theta_min      4.05
_cell_volume                     1719.1(7)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1991)'
_computing_data_reduction        'SHELXTL (Sheldrick, 1997a)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997b)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0699
_diffrn_reflns_av_sigmaI/netI    0.0296
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6350
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.86
_diffrn_standards_decay_%        6.61
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.147
_exptl_absorpt_correction_T_max  0.9511
_exptl_absorpt_correction_T_min  0.7945
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.761
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Triclinic
_exptl_crystal_F_000             924
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.58
_exptl_crystal_size_min          0.48
_refine_diff_density_max         2.416
_refine_diff_density_min         -1.240
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     493
_refine_ls_number_reflns         6011
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0327
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0686P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0876
_refine_ls_wR_factor_ref         0.0885
_reflns_number_gt                5440
_reflns_number_total             6011
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci6163.cif
_cod_data_source_block           I
_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 

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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1719.1(6)
_cod_database_code               2201400
_cod_database_fobs_code          2201400