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_2101450
_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            'C20 H26 Cl N O6'
_chemical_formula_weight         411.87
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 102.747(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.477(3)
_cell_length_b                   12.646(4)
_cell_length_c                   13.4267(11)
_cell_measurement_reflns_used    19
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.57
_cell_measurement_theta_min      45.97
_cell_volume                     2066.3(8)
_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      293(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  0.0000
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_diffrn_reflns_limit_h_min       0
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_diffrn_reflns_limit_k_min       0
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_diffrn_reflns_limit_l_min       -16
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_diffrn_reflns_theta_max         75.38
_diffrn_reflns_theta_min         3.50
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_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.946
_exptl_absorpt_correction_T_max  1.552
_exptl_absorpt_correction_T_min  0.547
_exptl_absorpt_correction_type   refdelf
_exptl_crystal_colour            transparenplate
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_description       plate
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_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.498
_refine_diff_density_min         -0.347
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.15(8)
_refine_ls_extinction_coef       0.0006(4)
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_refine_ls_R_factor_obs          0.0652
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_refine_ls_shift/esd_mean        0.051
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1177P)^2^+1.4392P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2713
_refine_ls_wR_factor_obs         0.1745
_reflns_number_observed          1612
_reflns_number_total             4220
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ka0027.cif
_cod_data_source_block           naiii
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1177P)^2^+1.4392P] 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^)+(0.1177P)^2^+1.4392P] 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        2066.3(9)
_cod_original_sg_symbol_H-M      'P c'
_cod_database_code               2101450