Clathrate formation by and self-assembled supramolecular structures of a “molecular spring”
Tanaka, Kazuhiko; Osuga, Hideji; Kitahara, Yoshinori; Journal of the Chemical Society, Perkin Transactions 2  (2000) 2492–; doi:10.1039/b005070i

data_7238077
_publ_contact_author
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    ENTER NAME
 ENTER ADDRESS
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_publ_section_title
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 Clathrate formation by and self-assembled supramolecular structures of a
 &#x201C;molecular spring&#x201D;
;
_journal_issue                   12
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 2'
_journal_page_first              2492
_journal_paper_doi               10.1039/b005070i
_journal_year                    2000
_chemical_formula_sum            'C25 H16 Cl O2 S4'
_chemical_formula_weight         512.09
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             'Mon Feb 28 12:18:52 2000'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 101.77(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.612(2)
_cell_length_b                   29.042(3)
_cell_length_c                   18.387(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    299.2
_cell_measurement_theta_max      33.1
_cell_measurement_theta_min      23.1
_cell_volume                     4502.1(14)
_computing_cell_refinement       'Rigaku/AFC Diffractometer Control'
_computing_data_collection       'Rigaku/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    'DIRDIF92 (PATTY)'
_diffrn_ambient_temperature      299.2
_diffrn_measurement_device       'Rigaku AFC7S'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      0.09805
_diffrn_orient_matrix_UB_12      0.01894
_diffrn_orient_matrix_UB_13      0.00289
_diffrn_orient_matrix_UB_21      0.05822
_diffrn_orient_matrix_UB_22      -0.02783
_diffrn_orient_matrix_UB_23      -0.01212
_diffrn_orient_matrix_UB_31      -0.03264
_diffrn_orient_matrix_UB_32      0.00724
_diffrn_orient_matrix_UB_33      -0.05414
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku sealed tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_av_sigmaI/netI    0.083
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7105
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         60.10
_diffrn_reflns_theta_min         2.89
_diffrn_standards_decay_%        -0.64
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.149
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.873
_exptl_absorpt_correction_type   '\y scans(North,Phillips & Mathews,1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2104.00
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.31
_refine_diff_density_min         -0.35
_refine_ls_extinction_coef       0.0032(2)
_refine_ls_extinction_method     'Zachariasen(1967) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_obs   2.780
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     662
_refine_ls_number_reflns         4262
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0535
_refine_ls_shift/esd_max         0.2970
_refine_ls_shift/esd_mean        0.0220
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00000|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0472
_reflns_number_observed          4262
_reflns_number_total             6873
_reflns_observed_criterion       >3.0sigma(I)
_cod_data_source_file            b005070i.txt
_cod_data_source_block           (PM-helicenediol)2(1,2-dichloroethane)
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

data item '_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00000|Fo|^2^]' was changed to 'calc'. A new data item
'_refine_ls_weighting_details' was created with the value set to 'w =
1/[\s^2^(Fo) + 0.00000|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        4502(1)
_cod_original_sg_symbol_H-M      'P 21/n       '
_cod_original_formula_sum        'C25 H16 Cl O2 S4 '
_cod_database_code               7238077