(2)∞[Bi2Cl6(pyz)4]: A 2D-Pyrazine Coordination Polymer As Soft Host Lattice for the Luminescence of the Lanthanide Ions Sm(3+), Eu(3+), Tb(3+), and Dy(3+).
Heine, Johanna; Wehner, Tobias; Bertermann, Rüdiger; Steffen, Andreas; Müller-Buschbaum, Klaus; Inorganic chemistry 53 (2014) 7197–7203; doi:10.1021/ic500295r

data_4340128
_publ_section_title
;
 (2)\\infty [Bi2Cl6(pyz)4]: A 2D-Pyrazine Coordination Polymer As Soft
 Host Lattice for the Luminescence of the Lanthanide Ions Sm(3+), Eu(3+),
 Tb(3+), and Dy(3+).
;
_journal_issue                   14
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7197
_journal_page_last               7203
_journal_paper_doi               10.1021/ic500295r
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C8 H8 Bi Cl3 N4'
_chemical_formula_sum            'C8 H8 Bi Cl3 N4'
_chemical_formula_weight         475.51
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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_date             2013-07-31
_audit_creation_method
;
  Olex2 1.2
  (compiled Apr 23 2013 17:59:47, GUI svn.r4466)
;
_cell_angle_alpha                107.2290(10)
_cell_angle_beta                 110.7940(10)
_cell_angle_gamma                98.0680(10)
_cell_formula_units_Z            2
_cell_length_a                   7.7661(8)
_cell_length_b                   9.6245(10)
_cell_length_c                   9.9385(10)
_cell_measurement_reflns_used    6800
_cell_measurement_temperature    100
_cell_measurement_theta_max      31.82
_cell_measurement_theta_min      2.30
_cell_volume                     637.74(11)
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker SMART CCD 1K area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 1K area detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_reflns_av_R_equivalents  0.1291
_diffrn_reflns_av_unetI/netI     0.1000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10480
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         32.23
_diffrn_reflns_theta_min         2.30
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    14.429
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.5309
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SAINT'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.476
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             436
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         4.565
_refine_diff_density_min         -3.328
_refine_diff_density_rms         0.340
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         4111
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.141
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0419
_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^)+(0.0000P)^2^+6.3230P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1096
_refine_ls_wR_factor_ref         0.1153
_reflns_number_gt                3857
_reflns_number_total             4111
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic500295r_si_002.cif
_cod_data_source_block           compound_1
_cod_depositor_comments          'Adding full bibliography for 4340128.cif.'
_cod_database_code               4340128
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8)
;