Photoinduced and dark complexation of unsaturated viologen analogues containing two ammonium tails with cucurbit[8]uril
Lyudmila G. Kuz'mina; Artem I. Vedernikov; Natalia A. Lobova; Judith A. K. Howard; Yuri A. Strelenko; Vladimir P. Fedin; Michael V. Alfimov; Sergey P. Gromov; New Journal of Chemistry 30 (2006) 458–; doi:10.1039/b511456j

data_7051529
_publ_section_title
;
 Photoinduced and dark complexation of unsaturated viologen analogues
 containing two ammonium tails with cucurbit[8]uril
;
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              458
_journal_paper_doi               10.1039/b511456j
_journal_volume                  30
_journal_year                    2006
_chemical_formula_sum            'C98 H104 Br1.52 Cl2.48 N52 O35.1'
_chemical_formula_weight         2781.42
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 101.039(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.5210(7)
_cell_length_b                   25.5665(11)
_cell_length_c                   32.4483(14)
_cell_measurement_reflns_used    6535
_cell_measurement_temperature    120.0(2)
_cell_measurement_theta_max      29.983
_cell_measurement_theta_min      2.304
_cell_volume                     12637.8(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.2618
_diffrn_reflns_av_sigmaI/netI    0.3021
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            150412
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.02
_exptl_absorpt_coefficient_mu    0.641
_exptl_absorpt_correction_T_max  0.9270
_exptl_absorpt_correction_T_min  0.7745
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5729
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.773
_refine_diff_density_min         -1.773
_refine_diff_density_rms         0.219
_refine_ls_extinction_coef       0.0087(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.921
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1679
_refine_ls_number_reflns         30519
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      0.924
_refine_ls_R_factor_all          0.3045
_refine_ls_R_factor_gt           0.1253
_refine_ls_shift/su_max          0.061
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1782P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3255
_refine_ls_wR_factor_ref         0.3702
_reflns_number_gt                8509
_reflns_number_total             30519
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b511456j.txt
_cod_data_source_block           p21n
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'C98 H104 Br1.52 Cl2.48 N52 O35.10'
_cod_database_code               7051529