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.
Lin, Rong-Guang; Xu, Gang; Lu, Gang; Wang, Ming-Sheng; Li, Pei-Xin; Guo, Guo-Cong; Inorganic chemistry 53 (2014) 5538–5545; doi:10.1021/ic5002144

data_4338472
_publ_section_title
;
 Photochromic Hybrid Containing In Situ-Generated Benzyl Viologen and
 Novel Trinuclear [Bi3Cl14](5-): Improved Photoresponsive Behavior by the
 \p&#x00B7;&#x00B7;&#x00B7;\p 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         'C67 H62 Bi3 Cl14 N5 O0.50'
_chemical_formula_sum            'C134 H124 Bi6 Cl28 N10 O'
_chemical_formula_weight         4136.91
_chemical_melting_point          ?
_chemical_name_common            'C67 H62 Bi3 Cl14 N5 O0.50'
_chemical_name_systematic
;                                                              
 5(C24 H22 N2), 2(Bi3 Cl14), 2(C6H6CH2O)                       
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.738(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   24.430(5)
_cell_length_b                   12.770(2)
_cell_length_c                   23.873(5)
_cell_measurement_reflns_used    15577
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4797
_cell_measurement_theta_min      3.0114
_cell_volume                     7292(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Rigaku AFC10'
_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  0.0629
_diffrn_reflns_av_sigmaI/netI    0.0677
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            46712
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.36
_exptl_absorpt_coefficient_mu    7.780
_exptl_absorpt_correction_T_max  0.1773
_exptl_absorpt_correction_T_min  0.1609
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.884
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3960
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.34
_refine_diff_density_max         3.087
_refine_diff_density_min         -3.415
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     801
_refine_ls_number_reflns         13291
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0518
_refine_ls_shift/su_max          0.138
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0318P)^2^+61.0188P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1109
_refine_ls_wR_factor_ref         0.1180
_reflns_number_gt                11603
_reflns_number_total             13291
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5002144_si_002.cif
_cod_data_source_block           2
_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      p2/c
_cod_database_code               4338472