Controlled self-assembly of bis(crown)stilbenes into unusual bis-sandwich complexes: structure and stereoselective [2+2] photocycloaddition
Gromov, Sergey P.; Vedernikov, Artem I.; Lobova, Natalia A.; Kuz'mina, Lyudmila G.; Basok, Stepan S.; Strelenko, Yuri A.; Alfimov, Michael V.; Howard, Judith A. K.; New Journal of Chemistry 35 (2011) 724–; doi:10.1039/c0nj00780c

data_7052595
_publ_section_title
;
 Controlled self-assembly of bis(crown)stilbenes into unusual
 bis-sandwich complexes: structure and stereoselective [2+2]
 photocycloaddition
;
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              724
_journal_paper_doi               10.1039/c0nj00780c
_journal_volume                  35
_journal_year                    2011
_chemical_formula_sum            'C78 H116 Ca2 Cl4 O45'
_chemical_formula_weight         1995.67
_chemical_name_systematic
;
?
;
_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                78.740(3)
_cell_angle_beta                 84.002(3)
_cell_angle_gamma                87.880(3)
_cell_formula_units_Z            2
_cell_length_a                   14.4368(8)
_cell_length_b                   17.9290(11)
_cell_length_c                   18.9170(11)
_cell_measurement_reflns_used    1332
_cell_measurement_temperature    120.0(2)
_cell_measurement_theta_max      18.958
_cell_measurement_theta_min      2.562
_cell_volume                     4775.2(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120.0(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART-6K'
_diffrn_measurement_method       /W
_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  0.2700
_diffrn_reflns_av_sigmaI/netI    0.5067
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            46792
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         1.10
_exptl_absorpt_coefficient_mu    0.324
_exptl_absorpt_correction_T_max  0.9936
_exptl_absorpt_correction_T_min  0.8980
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2104
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.085
_refine_diff_density_min         -0.479
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.877
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1254
_refine_ls_number_reflns         25054
_refine_ls_number_restraints     591
_refine_ls_restrained_S_all      0.909
_refine_ls_R_factor_all          0.3780
_refine_ls_R_factor_gt           0.1145
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0892P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2320
_refine_ls_wR_factor_ref         0.2961
_reflns_number_gt                5685
_reflns_number_total             25054
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0NJ00780C.TXT
_cod_data_source_block           4b+Ca
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7052595