#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/36/2213654.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2213654
loop_
_publ_author_name
'Feng Li'
'Handong Yin'
'Simpson, Jim'
_publ_section_title
;
 catena-Poly[1,10-phenanthroline-1,10-diium
 [[dichloridobismuthate(III)]-di-μ-chlorido]]
;
_journal_coeditor_code           AT2292
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1746
_journal_page_last               m1746
_journal_paper_doi               10.1107/S1600536807023318
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '(C12 H10 N2 )[Bi Cl4 ]'
_chemical_formula_moiety         'C12 H10 N2, Bi Cl4'
_chemical_formula_sum            'C12 H10 Bi Cl4 N2'
_chemical_formula_weight         533.00
_chemical_name_systematic
;
catena-Poly[1,10-phenanthroline-1,10-diium
[[dichloridobismuth(III)]-di-μ-chlorido]]
;
_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                77.944(3)
_cell_angle_beta                 75.044(2)
_cell_angle_gamma                69.313(2)
_cell_formula_units_Z            2
_cell_length_a                   7.2569(14)
_cell_length_b                   10.1924(19)
_cell_length_c                   12.139(2)
_cell_measurement_reflns_used    2619
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.586
_cell_measurement_theta_min      2.154
_cell_volume                     804.6(3)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'φ and ω 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  0.0194
_diffrn_reflns_av_sigmaI/netI    0.0397
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4232
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.75
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    11.607
_exptl_absorpt_correction_T_max  0.098
_exptl_absorpt_correction_T_min  0.088
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.200
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             494
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_refine_diff_density_max         3.696
_refine_diff_density_min         -1.530
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         2804
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0370
_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/[σ²(Fo²)+(0.0769P)²+0.0334P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1001
_refine_ls_wR_factor_ref         0.1046
_reflns_number_gt                2469
_reflns_number_total             2804
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            at2292.cif
_cod_data_source_block           I
_cod_database_code               2213654
_cod_database_fobs_code          2213654
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi Bi1 0.68159(4) 0.57991(3) 0.56389(2) 0.03303(15) Uani d . 1 . .
Cl Cl1 0.3605(3) 0.6925(2) 0.4619(2) 0.0430(5) Uani d . 1 . .
Cl Cl2 1.0241(4) 0.4526(3) 0.6542(2) 0.0473(5) Uani d . 1 . .
Cl Cl3 0.6950(4) 0.8238(3) 0.5580(2) 0.0544(6) Uani d . 1 . .
Cl Cl4 0.4662(4) 0.5734(3) 0.7672(2) 0.0570(7) Uani d . 1 . .
N N1 0.3086(11) -0.0610(8) -0.0603(7) 0.041(2) Uani d P 0.580(11) A 1
H H1A 0.2899 -0.1385 -0.0233 0.049 Uiso calc PR 0.580(11) A 1
N N2 0.1154(12) -0.0722(9) 0.1714(7) 0.0421(19) Uani d PD 0.580(11) A 1
H H2A 0.1572 -0.1471 0.1381 0.050 Uiso calc PR 0.580(11) A 1
C C4 0.2683(12) 0.1853(9) -0.0634(7) 0.0399(18) Uani d P 0.580(11) A 1
C C7 0.0775(12) 0.1708(9) 0.1679(7) 0.0407(19) Uani d P 0.580(11) A 1
C C4' 0.3086(11) -0.0610(8) -0.0603(7) 0.041(2) Uani d P 0.420(11) A 2
C C7' 0.1154(12) -0.0722(9) 0.1714(7) 0.0421(19) Uani d P 0.420(11) A 2
N N1' 0.2683(12) 0.1853(9) -0.0634(7) 0.0399(18) Uani d P 0.420(11) A 2
H H1' 0.2268 0.2581 -0.0276 0.048 Uiso calc PR 0.420(11) A 2
N N2' 0.0775(12) 0.1708(9) 0.1679(7) 0.0407(19) Uani d P 0.420(11) A 2
H H2' 0.0972 0.2486 0.1325 0.049 Uiso calc PR 0.420(11) A 2
C C1 0.4030(14) -0.0518(10) -0.1717(8) 0.044(2) Uani d . 1 . .
H H1 0.4517 -0.1329 -0.2078 0.053 Uiso calc R 1 A 1
C C2 0.4303(16) 0.0681(11) -0.2330(9) 0.052(3) Uani d . 1 A .
H H2 0.4927 0.0715 -0.3103 0.063 Uiso calc R 1 . .
C C3 0.3575(16) 0.1941(13) -0.1730(10) 0.060(3) Uani d . 1 . .
H H3 0.3743 0.2792 -0.2120 0.072 Uiso calc R 1 A 1
C C5 0.2425(12) 0.0623(9) -0.0078(7) 0.0339(18) Uani d . 1 . .
C C6 0.1431(13) 0.0550(9) 0.1109(8) 0.0363(19) Uani d . 1 A .
C C8 -0.0172(15) 0.1638(12) 0.2782(9) 0.054(3) Uani d . 1 . .
H H8 -0.0625 0.2437 0.3156 0.065 Uiso calc R 1 A 1
C C9 -0.0488(18) 0.0387(13) 0.3378(10) 0.060(3) Uani d . 1 A .
H H9 -0.1176 0.0348 0.4139 0.072 Uiso calc R 1 . .
C C10 0.0207(14) -0.0742(11) 0.2841(9) 0.049(2) Uani d . 1 . .
H H10 0.0045 -0.1588 0.3249 0.059 Uiso calc R 1 A 1
C C11 0.203(3) 0.311(2) -0.0032(15) 0.051(4) Uani d P 0.580(11) A 1
H H11 0.2299 0.3932 -0.0413 0.061 Uiso calc PR 0.580(11) A 1
C C12 0.107(2) 0.3055(17) 0.1029(14) 0.044(4) Uani d PU 0.580(11) A 1
H H12 0.0569 0.3867 0.1389 0.053 Uiso calc PR 0.580(11) A 1
C C11' 0.278(3) -0.195(2) 0.011(2) 0.043(6) Uani d P 0.420(11) A 2
H H11' 0.3238 -0.2774 -0.0236 0.051 Uiso calc PR 0.420(11) A 2
C C12' 0.189(3) -0.1999(19) 0.1209(18) 0.040(5) Uani d PDU 0.420(11) A 2
H H12' 0.1748 -0.2839 0.1639 0.047 Uiso calc PR 0.420(11) A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
Cl3 Bi1 Cl4 . . 94.42(9)
Cl3 Bi1 Cl1 . . 89.50(9)
Cl4 Bi1 Cl1 . . 93.70(8)
Cl3 Bi1 Cl2 . . 92.93(9)
Cl4 Bi1 Cl2 . . 89.82(9)
Cl1 Bi1 Cl2 . . 175.56(6)
Cl3 Bi1 Cl2 . 2_766 90.29(8)
Cl4 Bi1 Cl2 . 2_766 170.84(8)
Cl1 Bi1 Cl2 . 2_766 94.19(7)
Cl2 Bi1 Cl2 . 2_766 82.09(7)
Cl3 Bi1 Cl1 . 2_666 171.16(8)
Cl4 Bi1 Cl1 . 2_666 90.50(8)
Cl1 Bi1 Cl1 . 2_666 82.85(7)
Cl2 Bi1 Cl1 . 2_666 94.43(7)
Cl2 Bi1 Cl1 2_766 2_666 85.88(7)
Bi1 Cl1 Bi1 . 2_666 97.15(7)
Bi1 Cl2 Bi1 . 2_766 97.91(7)
C1 N1 C5 . . 116.6(8)
C1 N1 H1A . . 121.7
C5 N1 H1A . . 121.7
C10 N2 C6 . . 118.4(8)
C10 N2 H2A . . 120.8
C6 N2 H2A . . 120.8
C3 C4 C5 . . 119.9(9)
C3 C4 C11 . . 119.0(10)
C5 C4 C11 . . 121.1(10)
C8 C7 C6 . . 120.5(9)
C8 C7 C12 . . 121.1(10)
C6 C7 C12 . . 118.4(9)
C2 C1 N1 . . 123.5(9)
C2 C1 H1 . . 118.3
N1 C1 H1 . . 118.3
C1 C2 C3 . . 117.3(10)
C1 C2 H2 . . 121.3
C3 C2 H2 . . 121.3
C4 C3 C2 . . 119.6(11)
C4 C3 H3 . . 120.2
C2 C3 H3 . . 120.2
C4 C5 N1 . . 123.1(8)
C4 C5 C6 . . 119.2(7)
N1 C5 C6 . . 117.7(8)
C7 C6 N2 . . 118.8(8)
C7 C6 C5 . . 120.7(8)
N2 C6 C5 . . 120.5(8)
C7 C8 C9 . . 120.9(10)
C7 C8 H8 . . 119.6
C9 C8 H8 . . 119.6
C10 C9 C8 . . 118.6(10)
C10 C9 H9 . . 120.7
C8 C9 H9 . . 120.7
C9 C10 N2 . . 122.7(9)
C9 C10 H10 . . 118.6
N2 C10 H10 . . 118.6
C12 C11 C4 . . 119.6(15)
C12 C11 H11 . . 120.2
C4 C11 H11 . . 120.2
C11 C12 C7 . . 120.8(15)
C11 C12 H12 . . 119.6
C7 C12 H12 . . 119.6
C12' C11' H11' . . 118.9
C11' C12' H12' . . 121.0
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Bi1 Cl3 . 2.508(2)
Bi1 Cl4 . 2.560(2)
Bi1 Cl1 . 2.699(2)
Bi1 Cl2 . 2.756(2)
Bi1 Cl2 2_766 2.937(2)
Bi1 Cl1 2_666 2.985(2)
Cl1 Bi1 2_666 2.985(2)
Cl2 Bi1 2_766 2.937(2)
N1 C1 . 1.349(12)
N1 C5 . 1.403(11)
N1 H1A . 0.8600
N2 C10 . 1.363(13)
N2 C6 . 1.405(12)
N2 H2A . 0.8600
C4 C3 . 1.321(14)
C4 C5 . 1.345(12)
C4 C11 . 1.475(19)
C7 C8 . 1.338(13)
C7 C6 . 1.367(12)
C7 C12 . 1.492(18)
C1 C2 . 1.343(14)
C1 H1 . 0.9300
C2 C3 . 1.474(15)
C2 H2 . 0.9300
C3 H3 . 0.9300
C5 C6 . 1.435(13)
C8 C9 . 1.393(16)
C8 H8 . 0.9300
C9 C10 . 1.317(16)
C9 H9 . 0.9300
C10 H10 . 0.9300
C11 C12 . 1.30(2)
C11 H11 . 0.9300
C12 H12 . 0.9300
C11' C12' . 1.32(3)
C11' H11' . 0.9300
C12' H12' . 0.9300
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C12 H12 Cl2 2_666 0.93 3.10 3.951(17) 152.9
C12' H12' Cl2 2_656 0.93 2.90 3.77(2) 154.5
