Chemical insight from crystallographic disorder-structural studies of supramolecular photochemical systems. Part 3. The β-cyclodextrin‒7-hydroxy-4-methylcoumarin inclusion complex: direct observation of photodimerization by X-ray crystallography
Brett, Tom J.; Alexander, Jennifer M.; Stezowski, John J.; Journal of the Chemical Society, Perkin Transactions 2  (2000) 1105–; doi:10.1039/a906042a

data_7213187
_publ_section_title
;
 Chemical insight from crystallographic disorder-structural studies of
 supramolecular photochemical systems. Part 3. The
 \b-cyclodextrin--7-hydroxy-4-methylcoumarin inclusion complex: direct
 observation of photodimerization by X-ray crystallography
;
_journal_issue                   6
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 2'
_journal_page_first              1105
_journal_paper_doi               10.1039/a906042a
_journal_year                    2000
_chemical_formula_moiety         '(C42 H70 O35)2(C20 H16 O6)(H2 O)22'
_chemical_formula_sum            'C104 H200 O98'
_chemical_formula_weight         3018.64
_chemical_name_common            'beta-CD/7OH-4ME-coumarin photolyzed'
_chemical_name_systematic
; 
 ? 
;
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_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.859
_diffrn_measured_fraction_theta_max 0.859
_diffrn_measurement_device_type  'MARResearch Imaging Plate'
_diffrn_measurement_method       'oscillation method'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
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_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1608
_exptl_crystal_size_max          1.0
_exptl_crystal_size_mid          1.0
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.619
_refine_diff_density_min         -0.360
_refine_diff_density_rms         0.077
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.3(7)
_refine_ls_extinction_coef       0.107(7)
_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   1.078
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_refine_ls_number_restraints     330
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0785
_refine_ls_R_factor_gt           0.0718
_refine_ls_shift/su_max          0.264
_refine_ls_shift/su_mean         0.018
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1668P)^2^+0.5687P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1901
_refine_ls_wR_factor_ref         0.1985
_reflns_number_gt                11455
_reflns_number_total             12548
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            a906042asup1.cif
_cod_data_source_block           ni292_2b
_cod_depositor_comments
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The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'Trinclinic' was replaced with
'triclinic' value as specified in the replacement file
'/home/robertas/cod-tools/perl-scripts/inputs/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        3709.3(13)
_cod_original_sg_symbol_H-M      P1
_cod_database_code               7213187