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_7238078
_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;
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_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            'C43 H42 O4 S4'
_chemical_formula_weight         751.04
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_date             'Tue Aug 29 15:43:52 2000'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 103.278(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.724(1)
_cell_length_b                   17.123(2)
_cell_length_c                   11.515(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293.2
_cell_measurement_theta_max      37.3
_cell_measurement_theta_min      29.5
_cell_volume                     1866.0(3)
_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    SAPI91
_diffrn_ambient_temperature      293.2
_diffrn_measurement_device       'Rigaku AFC7S'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      -0.03422
_diffrn_orient_matrix_UB_12      0.04539
_diffrn_orient_matrix_UB_13      -0.05350
_diffrn_orient_matrix_UB_21      0.02968
_diffrn_orient_matrix_UB_22      0.03642
_diffrn_orient_matrix_UB_23      0.06911
_diffrn_orient_matrix_UB_31      0.09547
_diffrn_orient_matrix_UB_32      0.00494
_diffrn_orient_matrix_UB_33      -0.01798
_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  0.031
_diffrn_reflns_av_sigmaI/netI    0.033
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6147
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         60.11
_diffrn_reflns_theta_min         2.58
_diffrn_standards_decay_%        -2.52
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.678
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.861
_exptl_absorpt_correction_type   '\y scans(North,Phillips & Mathews,1968)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             792.00
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.16
_refine_diff_density_min         -0.11
_refine_ls_extinction_coef       0.004(6)
_refine_ls_extinction_method     'Zachariasen(1967) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_obs   1.390
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     464
_refine_ls_number_reflns         2630
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0434
_refine_ls_shift/esd_max         0.0010
_refine_ls_shift/esd_mean        0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00185|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0678
_reflns_number_observed          2630
_reflns_number_total             2886
_reflns_observed_criterion       >2.0sigma(I)
_cod_data_source_file            b005070i.txt
_cod_data_source_block           (PM-helicenediol)(testosterone)
_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) +
0.00185|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) + 0.00185|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        1866.0(4)
_cod_original_sg_symbol_H-M      'P 21         '
_cod_original_formula_sum        'C43 H42 O4 S4 '
_cod_database_code               7238078