#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:39:21 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179487 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/84/4338471.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4338471
loop_
_publ_author_name
'Lin, Rong-Guang'
'Xu, Gang'
'Lu, Gang'
'Wang, Ming-Sheng'
'Li, Pei-Xin'
'Guo, Guo-Cong'
_publ_section_title
;
 Photochromic Hybrid Containing In Situ-Generated Benzyl Viologen and
 Novel Trinuclear [Bi3Cl14](5-): Improved Photoresponsive Behavior by the
 π···π Interactions and Size Effect of Inorganic
 Oligomer.
;
_journal_issue                   11
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5538
_journal_page_last               5545
_journal_paper_doi               10.1021/ic5002144
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         (C24H22N2)2Bi2Cl10
_chemical_formula_sum            'C24 H22 Bi Cl5 N2'
_chemical_formula_weight         724.67
_chemical_melting_point          ?
_chemical_name_common            (C24H22N2)2Bi2Cl10
_chemical_name_systematic        (C24H22N2)2Bi2Cl10
_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                77.020(14)
_cell_angle_beta                 80.021(16)
_cell_angle_gamma                64.277(13)
_cell_formula_units_Z            2
_cell_length_a                   10.468(4)
_cell_length_b                   11.216(4)
_cell_length_c                   12.826(5)
_cell_measurement_reflns_used    3947
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4855
_cell_measurement_theta_min      3.1062
_cell_volume                     1317.1(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'Rigaku AFC8'
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0345
_diffrn_reflns_av_sigmaI/netI    0.0459
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12726
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         3.11
_exptl_absorpt_coefficient_mu    7.216
_exptl_absorpt_correction_T_max  0.5323
_exptl_absorpt_correction_T_min  0.1754
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.827
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.492
_refine_diff_density_min         -1.174
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.964
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         5720
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.964
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0277
_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)+(0.0284P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0604
_refine_ls_wR_factor_ref         0.0624
_reflns_number_gt                5015
_reflns_number_total             5720
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5002144_si_002.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not
given.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4338471--4338472.cif.
;
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               4338471
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Bi1 Bi 0.863539(14) 0.904933(13) 0.597457(11) 0.03614(6) Uani 1 1 d .
Cl5 Cl 1.07693(13) 0.85959(10) 0.41322(9) 0.0556(3) Uani 1 1 d .
Cl4 Cl 0.66783(11) 1.02375(10) 0.45096(8) 0.0506(3) Uani 1 1 d .
Cl3 Cl 0.83964(14) 0.68103(11) 0.60687(10) 0.0586(3) Uani 1 1 d .
Cl2 Cl 1.05941(13) 0.76133(12) 0.73489(10) 0.0603(3) Uani 1 1 d .
Cl1 Cl 0.66429(13) 0.98328(13) 0.75258(10) 0.0673(3) Uani 1 1 d .
N101 N 1.2619(4) 0.3529(3) 0.6130(3) 0.0424(8) Uani 1 1 d .
C103 C 1.4499(4) 0.4687(4) 0.5238(3) 0.0361(8) Uani 1 1 d .
C104 C 1.4861(5) 0.3334(4) 0.5279(4) 0.0522(11) Uani 1 1 d .
H10A H 1.5762 0.2796 0.5003 0.063 Uiso 1 1 calc R
C102 C 1.3127(5) 0.5443(4) 0.5657(4) 0.0524(12) Uani 1 1 d .
H10B H 1.2827 0.6359 0.5633 0.063 Uiso 1 1 calc R
C101 C 1.2226(5) 0.4842(4) 0.6102(4) 0.0559(12) Uani 1 1 d .
H10C H 1.1323 0.5354 0.6391 0.067 Uiso 1 1 calc R
C108 C 1.1544(5) 0.2745(5) 0.7852(4) 0.0533(11) Uani 1 1 d .
C204 C 1.0871(7) 0.9752(5) 0.8621(4) 0.0665(15) Uani 1 1 d .
H20A H 1.0096 1.0292 0.8222 0.080 Uiso 1 1 calc R
C105 C 1.3916(5) 0.2772(4) 0.5720(4) 0.0543(12) Uani 1 1 d .
H10D H 1.4176 0.1864 0.5735 0.065 Uiso 1 1 calc R
N201 N 1.3301(6) 0.8309(4) 0.8639(4) 0.0795(14) Uani 1 1 d .
C106 C 1.1604(5) 0.2914(5) 0.6660(4) 0.0555(12) Uani 1 1 d .
H10E H 1.0663 0.3484 0.6425 0.067 Uiso 1 1 calc R
H10F H 1.1907 0.2046 0.6450 0.067 Uiso 1 1 calc R
C205 C 1.2168(7) 0.9077(6) 0.8099(4) 0.0709(16) Uani 1 1 d .
H20B H 1.2253 0.9159 0.7355 0.085 Uiso 1 1 calc R
C203 C 1.0694(7) 0.9648(5) 0.9718(4) 0.0758(18) Uani 1 1 d .
C107 C 1.2718(7) 0.1793(6) 0.8387(5) 0.0745(15) Uani 1 1 d .
H10G H 1.3518 0.1254 0.8000 0.089 Uiso 1 1 calc R
C109 C 1.0365(7) 0.3526(6) 0.8431(5) 0.0816(18) Uani 1 1 d .
H10H H 0.9578 0.4174 0.8086 0.098 Uiso 1 1 calc R
C212 C 1.3834(6) 0.5609(5) 0.8528(5) 0.0734(15) Uani 1 1 d .
H21A H 1.2989 0.6167 0.8860 0.088 Uiso 1 1 calc R
C207 C 1.4867(6) 0.6082(5) 0.8101(4) 0.0609(13) Uani 1 1 d .
C210 C 1.5225(9) 0.3500(6) 0.7989(5) 0.0843(19) Uani 1 1 d .
H21B H 1.5337 0.2640 0.7955 0.101 Uiso 1 1 calc R
C206 C 1.4695(8) 0.7512(6) 0.8074(5) 0.0886(19) Uani 1 1 d .
H20C H 1.5467 0.7482 0.8417 0.106 Uiso 1 1 calc R
H20D H 1.4748 0.7949 0.7334 0.106 Uiso 1 1 calc R
C211 C 1.4032(7) 0.4332(6) 0.8470(5) 0.0839(18) Uani 1 1 d .
H21C H 1.3322 0.4039 0.8771 0.101 Uiso 1 1 calc R
C208 C 1.6102(6) 0.5219(7) 0.7606(5) 0.0853(19) Uani 1 1 d .
H20E H 1.6823 0.5499 0.7308 0.102 Uiso 1 1 calc R
C209 C 1.6269(8) 0.3913(6) 0.7552(4) 0.091(2) Uani 1 1 d .
H20F H 1.7098 0.3337 0.7216 0.109 Uiso 1 1 calc R
C111 C 1.1519(11) 0.2397(11) 1.0062(7) 0.122(3) Uani 1 1 d .
H11A H 1.1500 0.2271 1.0805 0.147 Uiso 1 1 calc R
C112 C 1.2701(10) 0.1643(9) 0.9494(6) 0.111(3) Uani 1 1 d .
H11B H 1.3499 0.1027 0.9843 0.133 Uiso 1 1 calc R
C110 C 1.0360(10) 0.3334(9) 0.9562(6) 0.115(3) Uani 1 1 d .
H11C H 0.9562 0.3852 0.9964 0.138 Uiso 1 1 calc R
C201 C 1.3172(10) 0.8200(8) 0.9702(5) 0.138(4) Uani 1 1 d .
H20G H 1.3965 0.7657 1.0082 0.166 Uiso 1 1 calc R
C202 C 1.1916(10) 0.8859(7) 1.0244(5) 0.141(4) Uani 1 1 d .
H20H H 1.1870 0.8782 1.0986 0.169 Uiso 1 1 calc R
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'
Cl Cl 0.1484 0.1585 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_3
Cl3 Bi1 Cl1 94.17(5) .
Cl3 Bi1 Cl2 84.90(4) .
Cl1 Bi1 Cl2 92.04(5) .
Cl3 Bi1 Cl4 88.68(4) .
Cl1 Bi1 Cl4 90.68(5) .
Cl2 Bi1 Cl4 173.19(3) .
Cl3 Bi1 Cl5 93.60(4) .
Cl1 Bi1 Cl5 171.49(4) .
Cl2 Bi1 Cl5 92.10(5) .
Cl4 Bi1 Cl5 86.03(5) .
Cl3 Bi1 Cl5 173.94(4) 2_776
Cl1 Bi1 Cl5 89.90(4) 2_776
Cl2 Bi1 Cl5 90.49(4) 2_776
Cl4 Bi1 Cl5 95.76(4) 2_776
Cl5 Bi1 Cl5 82.63(3) 2_776
Bi1 Cl5 Bi1 97.37(3) 2_776
C105 N101 C101 120.4(4) .
C105 N101 C106 120.6(4) .
C101 N101 C106 118.9(3) .
C104 C103 C102 116.7(4) .
C104 C103 C103 122.1(4) 2_866
C102 C103 C103 121.3(4) 2_866
C105 C104 C103 121.2(4) .
C105 C104 H10A 119.4 .
C103 C104 H10A 119.4 .
C101 C102 C103 120.3(4) .
C101 C102 H10B 119.9 .
C103 C102 H10B 119.9 .
N101 C101 C102 121.2(4) .
N101 C101 H10C 119.4 .
C102 C101 H10C 119.4 .
C109 C108 C107 119.3(5) .
C109 C108 C106 121.2(5) .
C107 C108 C106 119.5(5) .
C205 C204 C203 121.4(6) .
C205 C204 H20A 119.3 .
C203 C204 H20A 119.3 .
N101 C105 C104 120.2(4) .
N101 C105 H10D 119.9 .
C104 C105 H10D 119.9 .
C205 N201 C201 119.2(6) .
C205 N201 C206 120.9(5) .
C201 N201 C206 119.9(6) .
C108 C106 N101 110.7(4) .
C108 C106 H10E 109.5 .
N101 C106 H10E 109.5 .
C108 C106 H10F 109.5 .
N101 C106 H10F 109.5 .
H10E C106 H10F 108.1 .
N201 C205 C204 121.0(5) .
N201 C205 H20B 119.5 .
C204 C205 H20B 119.5 .
C204 C203 C202 115.4(6) .
C204 C203 C203 121.6(7) 2_777
C202 C203 C203 123.0(6) 2_777
C112 C107 C108 120.5(6) .
C112 C107 H10G 119.7 .
C108 C107 H10G 119.7 .
C108 C109 C110 119.2(7) .
C108 C109 H10H 120.4 .
C110 C109 H10H 120.4 .
C211 C212 C207 121.2(5) .
C211 C212 H21A 119.4 .
C207 C212 H21A 119.4 .
C212 C207 C208 117.3(5) .
C212 C207 C206 124.4(5) .
C208 C207 C206 118.1(5) .
C211 C210 C209 119.8(6) .
C211 C210 H21B 120.1 .
C209 C210 H21B 120.1 .
N201 C206 C207 111.2(5) .
N201 C206 H20C 109.4 .
C207 C206 H20C 109.4 .
N201 C206 H20D 109.4 .
C207 C206 H20D 109.4 .
H20C C206 H20D 108.0 .
C210 C211 C212 121.4(7) .
C210 C211 H21C 119.3 .
C212 C211 H21C 119.3 .
C207 C208 C209 120.0(6) .
C207 C208 H20E 120.0 .
C209 C208 H20E 120.0 .
C210 C209 C208 120.2(5) .
C210 C209 H20F 119.9 .
C208 C209 H20F 119.9 .
C112 C111 C110 121.0(8) .
C112 C111 H11A 119.5 .
C110 C111 H11A 119.5 .
C111 C112 C107 119.8(8) .
C111 C112 H11B 120.1 .
C107 C112 H11B 120.1 .
C111 C110 C109 120.2(7) .
C111 C110 H11C 119.9 .
C109 C110 H11C 119.9 .
N201 C201 C202 121.6(7) .
N201 C201 H20G 119.2 .
C202 C201 H20G 119.2 .
C201 C202 C203 121.4(6) .
C201 C202 H20H 119.3 .
C203 C202 H20H 119.3 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Bi1 Cl3 2.6043(14) .
Bi1 Cl1 2.6149(14) .
Bi1 Cl2 2.6489(15) .
Bi1 Cl4 2.7099(14) .
Bi1 Cl5 2.9252(15) .
Bi1 Cl5 2.9357(15) 2_776
Cl5 Bi1 2.9357(15) 2_776
N101 C105 1.339(5) .
N101 C101 1.340(5) .
N101 C106 1.497(5) .
C103 C104 1.386(5) .
C103 C102 1.396(5) .
C103 C103 1.481(8) 2_866
C104 C105 1.373(6) .
C104 H10A 0.9300 .
C102 C101 1.364(6) .
C102 H10B 0.9300 .
C101 H10C 0.9300 .
C108 C109 1.370(7) .
C108 C107 1.395(7) .
C108 C106 1.491(6) .
C204 C205 1.373(8) .
C204 C203 1.373(6) .
C204 H20A 0.9300 .
C105 H10D 0.9300 .
N201 C205 1.326(8) .
N201 C201 1.330(8) .
N201 C206 1.499(8) .
C106 H10E 0.9700 .
C106 H10F 0.9700 .
C205 H20B 0.9300 .
C203 C202 1.386(9) .
C203 C203 1.467(12) 2_777
C107 C112 1.390(9) .
C107 H10G 0.9300 .
C109 C110 1.418(9) .
C109 H10H 0.9300 .
C212 C211 1.373(8) .
C212 C207 1.383(7) .
C212 H21A 0.9300 .
C207 C208 1.384(7) .
C207 C206 1.527(7) .
C210 C211 1.338(9) .
C210 C209 1.355(10) .
C210 H21B 0.9300 .
C206 H20C 0.9700 .
C206 H20D 0.9700 .
C211 H21C 0.9300 .
C208 C209 1.414(9) .
C208 H20E 0.9300 .
C209 H20F 0.9300 .
C111 C112 1.354(11) .
C111 C110 1.359(11) .
C111 H11A 0.9300 .
C112 H11B 0.9300 .
C110 H11C 0.9300 .
C201 C202 1.353(10) .
C201 H20G 0.9300 .
C202 H20H 0.9300 .
