5,8-Bis(4-methoxy-2,3,6-trimethylbenzenesulfonyl)-1,4-dioxa-5,8-diazocane
Van Meervelt, Luc; Kong Thoo Lin, Paul; Acta Crystallographica Section C 53 (1997) 1131–1133; doi:10.1107/S0108270197003806

data_2006412
_publ_section_title
;
 5,8-Bis(4-methoxy-2,3,6-trimethylbenzenesulfonyl)-1,4-dioxa-5,8-diazocane
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1131
_journal_page_last               1133
_journal_paper_doi               10.1107/S0108270197003806
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'C24 H34 N2 O8 S2'
_chemical_formula_weight         542.65
_chemical_melting_point          .481E-305
_chemical_name_systematic
;
 5,8-di(4-methoxy-2,3,6-trimethylbenzenesulphonyl)-1,4-dioxa-5,8-diazaocane
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                74.490(10)
_cell_angle_beta                 80.000(10)
_cell_angle_gamma                83.130(10)
_cell_formula_units_Z            2
_cell_length_a                   9.0790(10)
_cell_length_b                   10.188(2)
_cell_length_c                   14.920(2)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    289(2)
_cell_measurement_theta_max      19
_cell_measurement_theta_min      11
_cell_volume                     1305.7(3)
_diffrn_ambient_temperature      289(2)
_diffrn_measurement_device       'Siemens P4-PC diffractometer'
_diffrn_measurement_method       '2\q/\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_sigmaI/netI    0.0409
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3455
_diffrn_reflns_theta_max         50.44
_diffrn_reflns_theta_min         3.11
_diffrn_standards_decay_%        5
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.282
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.33
_refine_diff_density_min         -0.35
_refine_ls_extinction_coef       0.0012(5)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.061
_refine_ls_goodness_of_fit_obs   1.094
_refine_ls_hydrogen_treatment    'H atoms riding with U(H) = 1.2U~eq~(C)'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         2682
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_restrained_S_obs      1.094
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_obs          .0580
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0979P)^2^+1.6198P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1652
_refine_ls_wR_factor_obs         .1628
_reflns_number_observed          2479
_reflns_number_total             2684
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            mu1298.cif
_cod_data_source_block           kong3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0979P)^2^+1.6198P] 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^)+(0.0979P)^2^+1.6198P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2006412
_cod_database_fobs_code          2006412