Supramolecular control of [2 + 2] photodimerization via hydrogen bonding
Darcos, Vincent; Griffith, Kirsten; Sallenave, Xavier; Desvergne, Jean-Pierre; Guyard-Duhayon, Carine; Hasenknopf, Bernold; Bassani, Dario M.; Photochemical & Photobiological Sciences 2 (2003) 1152–1161; doi:10.1039/b307525g

data_1516484
_publ_section_title
;
 Supramolecular control of [2 + 2] photodimerization via hydrogen bonding
;
_journal_issue                   11
_journal_name_full
'Photochemical &amp; Photobiological Sciences'
_journal_page_first              1152
_journal_page_last               1161
_journal_paper_doi               10.1039/b307525g
_journal_volume                  2
_journal_year                    2003
_chemical_compound_source        ?
_chemical_formula_moiety         ' (C8 H12 N2 O3) (C26 H30 N5 O3) (H4 O2)'
_chemical_formula_sum            'C34 H46 N7 O8'
_chemical_formula_weight         680.78
_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
_audit_creation_date             03-23-06
_cell_angle_alpha                73.76(4)
_cell_angle_beta                 74.41(6)
_cell_angle_gamma                82.10(2)
_cell_formula_units_Z            2
_cell_length_a                   11.154(4)
_cell_length_b                   12.559(2)
_cell_length_c                   14.720(13)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      12.19
_cell_measurement_theta_min      11.94
_cell_volume                     1902.6(19)
_computing_cell_refinement       'USER DEFINED 6'
_computing_data_collection       'DATA COLLECTION'
_computing_data_reduction        'USER DEFINED 5'
_computing_molecular_graphics    'CAMERON (Watkin et al 1996)'
_computing_publication_material  'CRYSTALS (Watkin et al 2001)'
_computing_structure_refinement  'CRYSTALS (Watkin et al 2001)'
_computing_structure_solution    'USER DEFINED STRUCTURE SOLUTION'
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf-nonius Cad-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.03
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7056
_diffrn_reflns_theta_full        24.972
_diffrn_reflns_theta_max         24.972
_diffrn_reflns_theta_min         1.485
_diffrn_standards_decay_%        19.81
_diffrn_standards_interval_time  3600
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   'DIFABS (Walker & Stuart, 1983)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.19
_exptl_crystal_description       block
_exptl_crystal_F_000             712.000
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.86
_refine_diff_density_min         -0.35
_refine_ls_extinction_coef       141.5
_refine_ls_extinction_method
'Larson 1970 Crystallographic Computing eq 22'
_refine_ls_goodness_of_fit_ref   0.9413
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         2689
_refine_ls_R_factor_all          0.2604
_refine_ls_R_factor_gt           0.1391
_refine_ls_shift/su_max          0.001042
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method = Prince modified Chebychev polynomial, (Watkin, 1994)
W = [weight] * [1-(deltaF/6*sigmaF)^2]^2

4.08 3.33 2.42
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2282
_refine_ls_wR_factor_gt          0.1461
_refine_ls_wR_factor_ref         0.1461
_reflns_limit_h_max              13
_reflns_limit_h_min              -12
_reflns_limit_k_max              14
_reflns_limit_k_min              -14
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                2689
_reflns_number_total             6679
_reflns_threshold_expression     I>1.80u(I)
_cod_data_source_file            b307525g.txt
_cod_data_source_block           CRYSTALS_cif
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/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 
;
_cod_original_cell_volume        1903(2)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        ' C34 H46 N7 O8 '
_cod_database_code               1516484