Poly[triaquahexa-μ-cyanido-terbium(III)trisilver(I)]: a 4<i>f</i>‒4<i>d</i> bimetallic coordination polymer
Kalachnikova, Katrina; Assefa, Zerihun; Sykora, Richard E.; Acta Crystallographica Section E 63 (2007) i162–i162; doi:10.1107/S1600536807029133

data_2214377
_publ_section_title
;
 Poly[triaquahexa-\m-cyanido-terbium(III)trisilver(I)]: a
 4<i>f</i>--4<i>d</i> bimetallic coordination polymer
;
_journal_coeditor_code           PK2030
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i162
_journal_page_last               i162
_journal_paper_doi               10.1107/S1600536807029133
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ag3 Tb (C N)6 (H2 O)3]'
_chemical_formula_moiety         'C6 H6 Ag3 N6 O3 Tb'
_chemical_formula_sum            'C6 H6 Ag3 N6 O3 Tb'
_chemical_formula_weight         692.70
_chemical_name_systematic
;
Poly[triaquahexa-\m-cyanido-terbium(III)trisilver(I)]
;
_space_group_IT_number           193
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c 2'
_symmetry_space_group_name_H-M   'P 63/m c m'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   6.6692(11)
_cell_length_b                   6.6692(11)
_cell_length_c                   18.371(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      21.1
_cell_measurement_theta_min      8.3
_cell_volume                     707.64(18)
_computing_cell_refinement       CAD-4-PC
_computing_data_collection       'CAD-4-PC (Enraf-Nonius, 1993)'
_computing_data_reduction        'XCAD-4-PC (Harms, 1995)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  'publCIF (Westrip, 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      290(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_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  0.0561
_diffrn_reflns_av_sigmaI/netI    0.0381
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            849
_diffrn_reflns_theta_full        25.34
_diffrn_reflns_theta_max         25.3
_diffrn_reflns_theta_min         2.2
_diffrn_standards_decay_%        3
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    9.04
_exptl_absorpt_correction_T_max  0.438
_exptl_absorpt_correction_T_min  0.320
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(XPREP; Bruker, 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.251
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             628
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.682
_refine_diff_density_min         -0.507
_refine_ls_extinction_coef       0.0152(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.14
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     24
_refine_ls_number_reflns         260
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.14
_refine_ls_R_factor_all          0.0248
_refine_ls_R_factor_gt           0.0191
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0134P)^2^+0.104P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0450
_refine_ls_wR_factor_ref         0.0472
_reflns_number_gt                226
_reflns_number_total             260
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pk2030.cif
_cod_data_source_block           I
_cod_original_cell_volume        707.63(19)
_cod_database_code               2214377
_cod_database_fobs_code          2214377