Expanding the registry of aromatic amide foldamers: folding, photochemistry and assembly using diaza-anthracene units.
Berni, Emanuela; Dolain, Christel; Kauffmann, Brice; Léger, Jean-Michel; Zhan, Chuanlang; Huc, Ivan; The Journal of organic chemistry 73 (2008) 2687–2694; doi:10.1021/jo702602w

data_4029572
_publ_section_title
;
 Expanding the registry of aromatic amide foldamers: folding,
 photochemistry and assembly using diaza-anthracene units.
;
_journal_issue                   7
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              2687
_journal_page_last               2694
_journal_paper_doi               10.1021/jo702602w
_journal_volume                  73
_journal_year                    2008
_chemical_formula_sum            'C97.45 H74 Cl2.6 N18 O24.5'
_chemical_formula_weight         2184.33
_chemical_name_systematic        ?
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 115.59(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   31.540(6)
_cell_length_b                   24.658(5)
_cell_length_c                   30.770(6)
_cell_measurement_reflns_used    100264
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      50.43
_cell_volume                     21583(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1113
_diffrn_reflns_av_sigmaI/netI    0.0350
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            100264
_diffrn_reflns_theta_full        50.43
_diffrn_reflns_theta_max         50.43
_diffrn_reflns_theta_min         2.37
_exptl_absorpt_coefficient_mu    0.782
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       eb117
_exptl_crystal_F_000             9208
_refine_diff_density_max         1.136
_refine_diff_density_min         -0.626
_refine_diff_density_rms         0.209
_refine_ls_extinction_coef       0.00008(5)
_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   2.141
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1201
_refine_ls_number_reflns         11291
_refine_ls_number_restraints     1299
_refine_ls_restrained_S_all      2.094
_refine_ls_R_factor_all          0.3417
_refine_ls_R_factor_gt           0.3295
_refine_ls_shift/su_max          1.001
_refine_ls_shift/su_mean         0.186
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.6892
_refine_ls_wR_factor_ref         0.6937
_reflns_number_gt                9585
_reflns_number_total             11291
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo702602w-file006.cif
_cod_data_source_block           eb117
_cod_depositor_comments
;
 Changing the _chemical_formula_sum data item value from
 'C98.5 H74 L2.6 N18 O24.5' to 'C97.45 H74 Cl2.6 N18 O24.5'.

 Antanas Vaitkus,
 2017-01-15

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/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        21582(7)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C97.5 H74 N18 O24.5  CL2.6'
_cod_database_code               4029572