Interesting conformational and substitutional disorder in the crystal structures of three homologous crowns
Böcskei, Zs.; Simon, K.; Németh, V.; Ágai, B.; Toke, L.; Acta Crystallographica Section B 52 (1996) 194–200; doi:10.1107/S0108768195008135

data_2101448
_publ_section_title
;
 Interesting conformational and substitutional disorder in the crystal
 structures of three homologous crowns
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              194
_journal_page_last               200
_journal_paper_doi               10.1107/S0108768195008135
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C16 H16 Cl N O3'
_chemical_formula_weight         305.75
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 93.04(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.922(6)
_cell_length_b                   6.951(3)
_cell_length_c                   30.173(7)
_cell_measurement_temperature    298(2)
_cell_volume                     2915.8(19)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0985
_diffrn_reflns_av_sigmaI/netI    0.3320
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            4542
_diffrn_reflns_theta_max         60.00
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    2.407
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.079
_refine_diff_density_min         -0.363
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.970
_refine_ls_goodness_of_fit_obs   1.308
_refine_ls_matrix_type           full
_refine_ls_number_parameters     375
_refine_ls_number_reflns         4187
_refine_ls_number_restraints     50
_refine_ls_restrained_S_all      1.058
_refine_ls_restrained_S_obs      1.274
_refine_ls_R_factor_all          0.3347
_refine_ls_R_factor_obs          0.0748
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1345P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3420
_refine_ls_wR_factor_obs         0.1907
_reflns_number_observed          1110
_reflns_number_total             4323
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ka0027.cif
_cod_data_source_block           nai
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1345P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1345P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2916.(2)
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2101448