Acetonitriletriaqua[3-ethoxy-1,8-(3,6,9-trioxaundecane-1,11-diyldioxy)-9<i>H</i>-xanthen-9-one]terbium(III) tris(perchlorate)
He, Wen-Jie; Pan, Xiao-Bo; Yao, Li-Hui; Yu, Bing-Ran; Wu, Jin-Cai; Tang, Ning; Acta Crystallographica Section E 66 (2010) m704–; doi:10.1107/S1600536810018313

data_2226206
_publ_section_title
;
 Acetonitriletriaqua[3-ethoxy-1,8-(3,6,9-trioxaundecane-1,11-diyldioxy)-9<i>H</i>-xanthen-9-one]terbium(III)
 tris(perchlorate)
;
_journal_coeditor_code           KP2258
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m704
_journal_paper_doi               10.1107/S1600536810018313
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Tb (C2 H3 N) (C23 H26 O8) (H2 O)3] (Cl O4)3'
_chemical_formula_moiety         'C25 H35 N O11 Tb 3+, 3(Cl O4 -)'
_chemical_formula_sum            'C25 H35 Cl3 N O23 Tb'
_chemical_formula_weight         982.81
_chemical_name_systematic
;
Acetonitriletriaqua[3-ethoxy-1,8-(3,6,9-trioxaundecane-1,11-
diyldioxy)-9<i>H</i>-xanthen-9-one]terbium(III) tris(perchlorate)
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                85.9330(10)
_cell_angle_beta                 84.8130(10)
_cell_angle_gamma                77.3630(10)
_cell_formula_units_Z            2
_cell_length_a                   10.2838(2)
_cell_length_b                   11.7932(3)
_cell_length_c                   15.4680(4)
_cell_measurement_reflns_used    5453
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.55
_cell_measurement_theta_min      1.32
_cell_volume                     1820.48(8)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0186
_diffrn_reflns_av_sigmaI/netI    0.0455
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11523
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         1.32
_exptl_absorpt_coefficient_mu    2.253
_exptl_absorpt_correction_T_max  0.713
_exptl_absorpt_correction_T_min  0.575
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            light_yellow
_exptl_crystal_density_diffrn    1.793
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.956
_refine_diff_density_min         -0.849
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     495
_refine_ls_number_reflns         8058
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0444
_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^)+(0.0551P)^2^+2.2597P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1030
_refine_ls_wR_factor_ref         0.1130
_reflns_number_gt                6378
_reflns_number_total             8058
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            kp2258.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.

'_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 (8 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1820.48(7)
_cod_database_code               2226206
_cod_database_fobs_code          2226206