Self-replication vs. reactive binary complexes?manipulating recognition-mediated cycloadditions by simple structural modifications
Pearson, Russell J.; Kassianidis, Eleftherios; Slawin, Alexandra M. Z.; Philp, Douglas; Organic & Biomolecular Chemistry 2 (2004) 3434–3441; doi:10.1039/b406862a

data_7153523
_publ_section_title
;
 Self-replication vs. reactive binary complexes?manipulating
 recognition-mediated cycloadditions by simple structural modifications
;
_journal_issue                   23
_journal_name_full               'Organic &amp;  Biomolecular Chemistry'
_journal_page_first              3434
_journal_page_last               3441
_journal_paper_doi               10.1039/b406862a
_journal_volume                  2
_journal_year                    2004
_chemical_formula_moiety         'C19 H19 N3 O6.[C H Cl3]0.5'
_chemical_formula_sum            'C19.5 H19.5 Cl1.5 N3 O6'
_chemical_formula_weight         445.06
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 107.291(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.342(17)
_cell_length_b                   28.44(4)
_cell_length_c                   13.777(19)
_cell_measurement_reflns_used    41
_cell_measurement_temperature    125(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      12
_cell_volume                     4617(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      125(2)
_diffrn_detector_area_resol_mean 1.00
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  2.0447
_diffrn_reflns_av_sigmaI/netI    1.9020
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            17875
_diffrn_reflns_theta_full        20.83
_diffrn_reflns_theta_max         20.83
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    0.261
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.822495
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1848
_exptl_crystal_size_max          .1
_exptl_crystal_size_mid          .1
_exptl_crystal_size_min          .01
_refine_diff_density_max         0.404
_refine_diff_density_min         -0.249
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       0.0041(14)
_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   0.818
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     260
_refine_ls_number_reflns         4770
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.817
_refine_ls_R_factor_all          0.6464
_refine_ls_R_factor_gt           0.1620
_refine_ls_shift/su_max          0.077
_refine_ls_shift/su_mean         0.014
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1234P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2765
_refine_ls_wR_factor_ref         0.5156
_reflns_number_gt                435
_reflns_number_total             4770
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b406862asup1.cif
_cod_data_source_block           EXO-4A
_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 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'MULTISCAN'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C19.50 H19.50 Cl1.50 N3 O6'
_cod_database_code               7153523