Channel-Type Crystal Packing in the Very Rare Space Group <i>P</i>42~1~2 with <i>Z</i>' = 3/4: Crystal Structure of the Complex γ-Cyclodextrin‒Methanol‒<i>n</i>-Hydrate
Steiner, T.; Saenger, W.; Acta Crystallographica Section B 54 (1998) 450–455; doi:10.1107/S0108768197014547

data_2003003
_publ_section_title
;
 Channel-Type Crystal Packing in the Very Rare Space Group
 <i>P</i>42~1~2 with <i>Z</i>' = 3/4: Crystal Structure of the Complex
 \g-Cyclodextrin--Methanol--<i>n</i>-Hydrate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              450
_journal_page_last               455
_journal_paper_doi               10.1107/S0108768197014547
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C48 H80 O40, n C1 H4 O1, m H2 O'
_chemical_formula_weight         1530.12
_chemical_name_common            'gamma-Cyclodextrin methanol'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           90
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4ab 2ab'
_symmetry_space_group_name_H-M   'P 4 21 2'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            6
_cell_length_a                   23.808(4)
_cell_length_b                   23.808(4)
_cell_length_c                   23.140(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_volume                     13116(4)
_computing_cell_refinement       'CAD4 software'
_computing_data_collection       'CAD4 software'
_computing_data_reduction        'CAD4 software'
_computing_molecular_graphics    'ORTEP II (Johnson, 1976)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution
'Isomorphous structure (Ding, Steiner & Saenger, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  Ni-filter
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54176
_diffrn_reflns_av_R_equivalents  .043
_diffrn_reflns_av_sigmaI/netI    .0974
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6681
_diffrn_reflns_theta_max         59.83
_diffrn_reflns_theta_min         1.91
_diffrn_standards_decay_%        4.2
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .994
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.162
_exptl_crystal_description       'square bipyramid'
_exptl_crystal_F_000             4704
_exptl_crystal_size_max          .5
_exptl_crystal_size_mid          .2
_exptl_crystal_size_min          .2
_refine_diff_density_max         .30
_refine_diff_density_min         -.26
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -.2(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.009
_refine_ls_goodness_of_fit_obs   1.339
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     773
_refine_ls_number_reflns         5376
_refine_ls_number_restraints     136
_refine_ls_restrained_S_all      1.072
_refine_ls_restrained_S_obs      1.325
_refine_ls_R_factor_all          .1520
_refine_ls_R_factor_obs          .0860
_refine_ls_shift/esd_max         -.001
_refine_ls_shift/esd_mean        .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1241P)^2^], where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .2618
_refine_ls_wR_factor_obs         .2201
_reflns_number_observed          3860
_reflns_number_total             5389
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ka0038.cif
_cod_data_source_block           KA038
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1241P)^2^], 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^)+(0.1241P)^2^], 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        13116.(4)
_cod_database_code               2003003