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_2101449
_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            'C18 H20 Cl N O4'
_chemical_formula_weight         349.80
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 107.92(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.146(4)
_cell_length_b                   12.343(2)
_cell_length_c                   13.737(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      54.32
_cell_measurement_theta_min      41.12
_cell_volume                     1798.2(14)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan: PROCESS (MSC)'
_computing_publication_material  'teXsan: FINISH (MSC)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measurement_device       AFC6S
_diffrn_measurement_method       'omega/2-theta scans'
_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  0.0931
_diffrn_reflns_av_sigmaI/netI    0.0589
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9978
_diffrn_reflns_theta_max         75.00
_diffrn_reflns_theta_min         3.38
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.060
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.765
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            transp.
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_description       plate
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.321
_refine_diff_density_min         -0.243
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.08(6)
_refine_ls_extinction_coef       0.0020(4)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.020
_refine_ls_goodness_of_fit_obs   1.049
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         6795
_refine_ls_number_restraints     61
_refine_ls_restrained_S_all      1.120
_refine_ls_restrained_S_obs      1.042
_refine_ls_R_factor_all          0.1532
_refine_ls_R_factor_obs          0.0670
_refine_ls_shift/esd_max         -0.172
_refine_ls_shift/esd_mean        0.012
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0901P)^2^+1.9501P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2709
_refine_ls_wR_factor_obs         0.1749
_reflns_number_observed          3333
_reflns_number_total             6824
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ka0027.cif
_cod_data_source_block           naii
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0901P)^2^+1.9501P] 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^)+(0.0901P)^2^+1.9501P] 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        1798.3(13)
_cod_original_sg_symbol_Hall     'P 2y1'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2101449