#------------------------------------------------------------------------------
#$Date: 2019-10-28 09:23:29 +0200 (Mon, 28 Oct 2019) $
#$Revision: 219800 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/00/2020054.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_2020054
loop_
_publ_author_name
'Feng, Yu-Quan'
'Hu, Yu-Long'
'Wang, Hong-Wei'
'Cao, Feng-Pu'
_publ_section_title
;
 A new linear bismuth coordination polymer based on
 1,10-phenanthroline-2,9-dicarboxylic acid: ionothermal synthesis, crystal
 structure and fluorescence properties
;
_journal_coeditor_code           KU3161
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S205322961501308X
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Bi (C14 H6 N2 O4) Cl]2'
_chemical_formula_moiety         'C28 H12 Bi2 Cl2 N4 O8'
_chemical_formula_sum            'C28 H12 Bi2 Cl2 N4 O8'
_chemical_formula_weight         1021.28
_chemical_name_systematic
catena-Poly[[chloridobismuth(III)]-μ₃-1,10-phenanthroline-2,9-dicarboxylato-κ⁵O²:N¹,N¹⁰,O⁹:O⁹]
_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
_cell_angle_alpha                111.034(13)
_cell_angle_beta                 115.407(9)
_cell_angle_gamma                92.872(13)
_cell_formula_units_Z            1
_cell_length_a                   8.887(6)
_cell_length_b                   9.118(5)
_cell_length_c                   10.099(4)
_cell_measurement_reflns_used    2502
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.96
_cell_measurement_theta_min      2.46
_cell_volume                     669.4(6)
_computing_cell_refinement
;
SAINT (Bruker, 2008)
;
_computing_data_collection
;
APEX2 (Bruker, 2008)
;
_computing_data_reduction
;
SAINT (Bruker, 2008)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al.,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al.,  2009)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3659
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.46
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    13.388
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.3690
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.533
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.639
_refine_diff_density_min         -1.741
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2586
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0272
_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/[σ²(Fo²)+(0.0350P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0666
_refine_ls_wR_factor_ref         0.0684
_reflns_number_gt                2387
_reflns_number_total             2586
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ku3161sup1.cif
_cod_data_source_block           I
_cod_depositor_comments
;

2019-10-09
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C14 H6 Bi Cl N2 O4'
_cod_original_formula_weight         510.64
_cod_original_formula_moiety         'C14 H6 Bi Cl N2 O4'
_cod_original_formula_iupac          '[Bi (C14 H6 N2 O4) Cl]'
_cod_original_formula_units_Z            2
_cod_database_code               2020054
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-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_occupancy
Bi Bi1 0.37660(2) 0.18971(2) 0.47993(2) 0.02700(10) Uani d 1
C C1 0.2339(8) -0.2145(7) 0.2427(7) 0.0295(13) Uani d 1
C C2 0.0755(7) -0.1553(6) 0.1718(7) 0.0266(12) Uani d 1
C C3 -0.0805(8) -0.2614(7) 0.0398(7) 0.0331(14) Uani d 1
H H3 -0.0902 -0.3725 -0.0042 0.040 Uiso calc 1
C C4 -0.2189(7) -0.1981(7) -0.0232(7) 0.0350(14) Uani d 1
H H4 -0.3233 -0.2668 -0.1088 0.042 Uiso calc 1
C C5 -0.2012(7) -0.0290(7) 0.0425(7) 0.0300(13) Uani d 1
C C6 -0.0394(7) 0.0683(7) 0.1772(7) 0.0256(12) Uani d 1
C C7 -0.0135(7) 0.2434(7) 0.2483(7) 0.0265(12) Uani d 1
C C8 -0.1445(7) 0.3167(7) 0.1845(7) 0.0289(12) Uani d 1
C C9 -0.3073(8) 0.2168(8) 0.0481(7) 0.0360(14) Uani d 1
H H9 -0.3952 0.2649 0.0064 0.043 Uiso calc 1
C C10 -0.3346(8) 0.0491(8) -0.0218(8) 0.0353(14) Uani d 1
H H10 -0.4398 -0.0134 -0.1109 0.042 Uiso calc 1
C C11 -0.1062(7) 0.4881(7) 0.2561(7) 0.0315(13) Uani d 1
H H11 -0.1901 0.5417 0.2188 0.038 Uiso calc 1
C C12 0.0553(8) 0.5753(7) 0.3807(8) 0.0331(13) Uani d 1
H H12 0.0826 0.6879 0.4258 0.040 Uiso calc 1
C C13 0.1807(8) 0.4902(7) 0.4401(8) 0.0304(13) Uani d 1
C C14 0.3633(8) 0.5742(7) 0.5774(7) 0.0323(13) Uani d 1
Cl Cl1 0.2559(3) 0.1457(2) 0.6498(2) 0.0523(4) Uani d 1
N N1 0.0938(6) 0.0057(5) 0.2395(5) 0.0250(10) Uani d 1
N N2 0.1448(6) 0.3289(5) 0.3759(6) 0.0274(10) Uani d 1
O O1 0.3694(5) -0.1018(5) 0.3640(5) 0.0352(10) Uani d 1
O O2 0.2340(6) -0.3587(5) 0.1865(6) 0.0471(12) Uani d 1
O O3 0.4525(5) 0.4849(5) 0.6327(5) 0.0409(11) Uani d 1
O O4 0.4130(6) 0.7228(5) 0.6221(6) 0.0420(11) Uani d 1
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'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
Cl1 Bi1 N1 . . 85.68(12)
Cl1 Bi1 N2 . . 89.79(12)
Cl1 Bi1 O4 . 2_666 163.92(11)
N1 Bi1 O4 . 2_666 110.21(15)
N2 Bi1 N1 . . 64.18(15)
N2 Bi1 O4 . 2_666 99.23(15)
O1 Bi1 Cl1 . . 90.38(12)
O1 Bi1 Cl1 2_656 . 86.41(13)
O1 Bi1 N1 2_656 . 126.35(14)
O1 Bi1 N1 . . 63.81(14)
O1 Bi1 N2 . . 127.81(14)
O1 Bi1 N2 2_656 . 168.36(14)
O1 Bi1 O1 . 2_656 63.29(15)
O1 Bi1 O4 2_656 2_666 82.12(16)
O1 Bi1 O4 . 2_666 94.45(14)
O3 Bi1 Cl1 . . 92.05(13)
O3 Bi1 N1 . . 129.00(15)
O3 Bi1 N2 . . 64.87(14)
O3 Bi1 O1 . . 167.12(14)
O3 Bi1 O1 . 2_656 104.24(14)
O3 Bi1 O4 . 2_666 79.97(15)
O1 C1 C2 . . 115.2(5)
O2 C1 C2 . . 121.4(5)
O2 C1 O1 . . 123.4(6)
C3 C2 C1 . . 122.1(5)
N1 C2 C1 . . 115.7(5)
N1 C2 C3 . . 122.1(5)
C2 C3 H3 . . 120.5
C4 C3 C2 . . 119.1(5)
C4 C3 H3 . . 120.5
C3 C4 H4 . . 120.1
C3 C4 C5 . . 119.9(5)
C5 C4 H4 . . 120.1
C4 C5 C6 . . 117.0(5)
C4 C5 C10 . . 123.9(5)
C6 C5 C10 . . 119.1(5)
C5 C6 C7 . . 119.3(5)
N1 C6 C5 . . 122.8(5)
N1 C6 C7 . . 117.9(5)
C8 C7 C6 . . 120.7(5)
N2 C7 C6 . . 116.1(5)
N2 C7 C8 . . 123.1(5)
C7 C8 C9 . . 119.3(6)
C7 C8 C11 . . 117.2(5)
C11 C8 C9 . . 123.5(6)
C8 C9 H9 . . 119.6
C10 C9 C8 . . 120.8(6)
C10 C9 H9 . . 119.6
C5 C10 H10 . . 119.6
C9 C10 C5 . . 120.7(6)
C9 C10 H10 . . 119.6
C8 C11 H11 . . 120.0
C12 C11 C8 . . 120.0(5)
C12 C11 H11 . . 120.0
C11 C12 H12 . . 120.5
C11 C12 C13 . . 119.1(6)
C13 C12 H12 . . 120.5
C12 C13 C14 . . 123.6(5)
N2 C13 C12 . . 121.4(6)
N2 C13 C14 . . 115.0(5)
O3 C14 C13 . . 116.5(5)
O4 C14 C13 . . 117.4(5)
O4 C14 O3 . . 126.1(6)
C2 N1 Bi1 . . 120.5(4)
C2 N1 C6 . . 119.1(5)
C6 N1 Bi1 . . 120.3(4)
C7 N2 Bi1 . . 121.5(4)
C13 N2 Bi1 . . 119.2(4)
C13 N2 C7 . . 119.2(5)
Bi1 O1 Bi1 . 2_656 116.71(15)
C1 O1 Bi1 . . 124.6(4)
C1 O1 Bi1 . 2_656 117.8(4)
C14 O3 Bi1 . . 121.9(4)
C14 O4 Bi1 . 2_666 116.4(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Bi1 Cl1 . 2.508(2) y
Bi1 N1 . 2.538(5) y
Bi1 N2 . 2.514(5) y
Bi1 O1 2_656 2.502(4) y
Bi1 O1 . 2.474(4) y
Bi1 O3 . 2.454(4) y
Bi1 O4 2_666 2.700(5) y
C1 C2 . 1.508(8) ?
C1 O1 . 1.309(7) ?
C1 O2 . 1.231(7) ?
C2 C3 . 1.410(8) ?
C2 N1 . 1.345(7) ?
C3 H3 . 0.9300 ?
C3 C4 . 1.384(9) ?
C4 H4 . 0.9300 ?
C4 C5 . 1.412(8) ?
C5 C6 . 1.426(8) ?
C5 C10 . 1.446(9) ?
C6 C7 . 1.454(8) ?
C6 N1 . 1.345(7) ?
C7 C8 . 1.401(8) ?
C7 N2 . 1.364(7) ?
C8 C9 . 1.441(8) ?
C8 C11 . 1.415(8) ?
C9 H9 . 0.9300 ?
C9 C10 . 1.391(9) ?
C10 H10 . 0.9300 ?
C11 H11 . 0.9300 ?
C11 C12 . 1.376(9) ?
C12 H12 . 0.9300 ?
C12 C13 . 1.432(8) ?
C13 C14 . 1.525(8) ?
C13 N2 . 1.333(7) ?
C14 O3 . 1.271(7) ?
C14 O4 . 1.250(7) ?
O1 Bi1 2_656 2.502(4) ?
O4 Bi1 2_666 2.700(5) ?
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
C3 H3 O2 2_545 0.93 2.34 3.201(7) 154.6
C4 H4 O3 1_444 0.93 2.60 3.492(7) 161.1
C11 H11 Cl1 2_566 0.93 2.89 3.616(6) 136.0
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
C1 C2 C3 C4 . . -177.5(6)
C1 C2 N1 Bi1 . . -2.8(7)
C1 C2 N1 C6 . . 176.5(5)
C2 C1 O1 Bi1 . 2_656 169.9(4)
C2 C1 O1 Bi1 . . 1.0(7)
C2 C3 C4 C5 . . 1.4(9)
C3 C2 N1 Bi1 . . 179.0(4)
C3 C2 N1 C6 . . -1.7(8)
C3 C4 C5 C6 . . -2.2(9)
C3 C4 C5 C10 . . 175.8(6)
C4 C5 C6 C7 . . 179.2(5)
C4 C5 C6 N1 . . 1.1(9)
C4 C5 C10 C9 . . -179.2(6)
C5 C6 C7 C8 . . -1.0(8)
C5 C6 C7 N2 . . -179.5(5)
C5 C6 N1 Bi1 . . -179.9(4)
C5 C6 N1 C2 . . 0.8(8)
C6 C5 C10 C9 . . -1.3(9)
C6 C7 C8 C9 . . 0.8(8)
C6 C7 C8 C11 . . -177.1(5)
C6 C7 N2 Bi1 . . 0.0(7)
C6 C7 N2 C13 . . 175.8(5)
C7 C6 N1 Bi1 . . 2.0(7)
C7 C6 N1 C2 . . -177.3(5)
C7 C8 C9 C10 . . -0.9(9)
C7 C8 C11 C12 . . 1.2(8)
C8 C7 N2 Bi1 . . -178.5(4)
C8 C7 N2 C13 . . -2.7(8)
C8 C9 C10 C5 . . 1.1(9)
C8 C11 C12 C13 . . -2.3(9)
C9 C8 C11 C12 . . -176.6(6)
C10 C5 C6 C7 . . 1.2(8)
C10 C5 C6 N1 . . -176.9(5)
C11 C8 C9 C10 . . 176.9(6)
C11 C12 C13 C14 . . 179.9(6)
C11 C12 C13 N2 . . 0.9(9)
C12 C13 C14 O3 . . 170.2(6)
C12 C13 C14 O4 . . -11.6(9)
C12 C13 N2 Bi1 . . 177.4(4)
C12 C13 N2 C7 . . 1.5(8)
C13 C14 O3 Bi1 . . 18.7(7)
C13 C14 O4 Bi1 . 2_666 -102.9(5)
C14 C13 N2 Bi1 . . -1.7(7)
C14 C13 N2 C7 . . -177.5(5)
Cl1 Bi1 N1 C2 . . -90.2(4)
Cl1 Bi1 N1 C6 . . 90.5(4)
Cl1 Bi1 N2 C7 . . -84.6(4)
Cl1 Bi1 N2 C13 . . 99.6(4)
Cl1 Bi1 O1 Bi1 . 2_656 -85.79(19)
Cl1 Bi1 O1 C1 . . 83.3(5)
Cl1 Bi1 O3 C14 . . -102.9(5)
N1 Bi1 N2 C7 . . 0.7(4)
N1 Bi1 N2 C13 . . -175.1(5)
N1 Bi1 O1 Bi1 . 2_656 -170.8(3)
N1 Bi1 O1 C1 . . -1.7(4)
N1 Bi1 O3 C14 . . -16.8(6)
N1 C2 C3 C4 . . 0.6(9)
N1 C6 C7 C8 . . 177.2(5)
N1 C6 C7 N2 . . -1.3(8)
N2 Bi1 N1 C2 . . 177.9(5)
N2 Bi1 N1 C6 . . -1.4(4)
N2 Bi1 O1 Bi1 . 2_656 -175.83(15)
N2 Bi1 O1 C1 . . -6.7(6)
N2 Bi1 O3 C14 . . -14.1(4)
N2 C7 C8 C9 . . 179.2(5)
N2 C7 C8 C11 . . 1.3(8)
N2 C13 C14 O3 . . -10.7(8)
N2 C13 C14 O4 . . 167.5(5)
O1 Bi1 N1 C2 . . 2.3(4)
O1 Bi1 N1 C2 2_656 . -7.9(5)
O1 Bi1 N1 C6 2_656 . 172.8(4)
O1 Bi1 N1 C6 . . -177.0(5)
O1 Bi1 N2 C7 2_656 . -155.5(6)
O1 Bi1 N2 C7 . . 5.7(5)
O1 Bi1 N2 C13 2_656 . 28.7(9)
O1 Bi1 N2 C13 . . -170.1(4)
O1 Bi1 O1 Bi1 2_656 2_656 0.0
O1 Bi1 O1 C1 2_656 . 169.1(6)
O1 Bi1 O3 C14 2_656 . 170.3(4)
O1 Bi1 O3 C14 . . 156.3(6)
O1 C1 C2 C3 . . 179.5(5)
O1 C1 C2 N1 . . 1.3(8)
O2 C1 C2 C3 . . 0.9(9)
O2 C1 C2 N1 . . -177.3(6)
O2 C1 O1 Bi1 . 2_656 -11.5(8)
O2 C1 O1 Bi1 . . 179.5(5)
O3 Bi1 N1 C2 . . -179.4(4)
O3 Bi1 N1 C6 . . 1.3(5)
O3 Bi1 N2 C7 . . -177.0(5)
O3 Bi1 N2 C13 . . 7.2(4)
O3 Bi1 O1 Bi1 . 2_656 15.1(8)
O3 Bi1 O1 C1 . . -175.8(6)
O3 C14 O4 Bi1 . 2_666 75.1(7)
O4 Bi1 N1 C2 2_666 . 87.2(4)
O4 Bi1 N1 C6 2_666 . -92.1(4)
O4 Bi1 N2 C7 2_666 . 108.7(4)
O4 Bi1 N2 C13 2_666 . -67.0(4)
O4 Bi1 O1 Bi1 2_666 2_656 78.9(2)
O4 Bi1 O1 C1 2_666 . -112.1(5)
O4 Bi1 O3 C14 2_666 . 91.1(5)
O4 C14 O3 Bi1 . . -159.4(5)

_cod_database_fobs_code 2020054
