Helix versus zig-zag: control of supramolecular topology via carboxylic acid conformations in ortho-substituted phenyl amines
Field, Jason E.; Venkataraman, D.; Chemical Communications  (2002) 306–; doi:10.1039/b110049a

data_7111192
_publ_section_title
;
 Helix versus zig-zag: control of supramolecular topology via carboxylic
 acid conformations in ortho-substituted phenyl amines
;
_journal_issue                   4
_journal_name_full               'Chemical Communications'
_journal_page_first              306
_journal_paper_doi               10.1039/b110049a
_journal_year                    2002
_chemical_compound_source        'Local laboratory'
_chemical_formula_moiety         'C20 H15 N O4 '
_chemical_formula_sum            'C20 H15 N O4'
_chemical_formula_weight         333.343
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 97.629(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.2755(2)
_cell_length_b                   10.7912(4)
_cell_length_c                   16.7186(4)
_cell_measurement_reflns_used    2977
_cell_measurement_temperature    298
_cell_measurement_theta_max      25.028
_cell_measurement_theta_min      4.076
_cell_volume                     1658.62(8)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       KappaCCD
_computing_data_reduction        'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       X=UH
_diffrn_orient_matrix_UB_11      0.10848
_diffrn_orient_matrix_UB_12      -0.00024
_diffrn_orient_matrix_UB_13      -0.00793
_diffrn_orient_matrix_UB_21      -0.00670
_diffrn_orient_matrix_UB_22      0.00940
_diffrn_orient_matrix_UB_23      -0.09195
_diffrn_orient_matrix_UB_31      0.00856
_diffrn_orient_matrix_UB_32      0.05949
_diffrn_orient_matrix_UB_33      0.00546
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           ' MoK\a'
_diffrn_radiation_wavelength_id  all
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5471
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         4.14
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Cube
_refine_diff_density_max         0.266
_refine_diff_density_min         -0.238
_refine_diff_density_rms         0.031
_refine_ls_extinction_coef       0.019(3)
_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   1.010
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         2901
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0391
_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^)+(0.0619P)^2^+0.2818P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1024
_refine_ls_wR_factor_ref         0.1138
_reflns_number_gt                2278
_reflns_number_total             2901
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b110049asup1.cif
_cod_data_source_block           3
_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.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1658.61(8)
_cod_original_sg_symbol_H-M      'P 21/c        '
_cod_original_formula_sum        'C20 H15 N O4 '
_cod_database_code               7111192