Channels formation through photodimerization of guest molecules within solid inclusion compounds
Lavy, Tali; Kaftory, Menahem; CrystEngComm 9 (2007) 123–; doi:10.1039/b615032b

data_7202561
_publ_section_title
;
 Channels formation through photodimerization of guest molecules within
 solid inclusion compounds
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              123
_journal_paper_doi               10.1039/b615032b
_journal_volume                  9
_journal_year                    2007
_chemical_formula_moiety         '(C30 H22 O2), 2(C6 H7 N O)'
_chemical_formula_sum            'C42 H38 N2 O5'
_chemical_formula_weight         650.74
_chemical_name_common
;
1,1,6,6-tetraphenyl-2,4- hexadiyne-1,6-diol 3,7-
Diazatricyclo(4.2.2.22,5)dodeca-9,11-diene-4,8-dione,2,6-dimethyl
clathrate monohydrate
;
_chemical_name_systematic
;
1,1,6,6-tetraphenyl-2,4- hexadiyne-1,6-diol
3,7-Diazatricyclo[4.2.2.22,5]dodeca-9,11-diene-
4,8-dione,2,6-dimethyl clathrate monohydrate
;
_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                95.128(11)
_cell_angle_beta                 108.375(14)
_cell_angle_gamma                112.176(15)
_cell_formula_units_Z            2
_cell_length_a                   10.864(3)
_cell_length_b                   11.536(3)
_cell_length_c                   16.320(6)
_cell_measurement_reflns_used    4191
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      1.018
_cell_volume                     1746.2(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.875
_diffrn_measured_fraction_theta_max 0.875
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_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  0.0409
_diffrn_reflns_av_sigmaI/netI    0.2435
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8720
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.35
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  0.9919
_exptl_absorpt_correction_T_min  0.9683
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.117
_refine_diff_density_min         -0.193
_refine_diff_density_rms         0.035
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.608
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     458
_refine_ls_number_reflns         5431
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.608
_refine_ls_R_factor_all          0.1765
_refine_ls_R_factor_gt           0.0387
_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^)+(0.0592P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0814
_refine_ls_wR_factor_ref         0.1202
_reflns_number_gt                1411
_reflns_number_total             5431
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b615032b.txt
_cod_data_source_block           hp1r4
_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 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1746.2(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7202561