2-(<i>p</i>-Butoxyphenyl)-5-pentyl-1,3-dithiane, C~19~H~30~OS~2~
Miyake, M.; Haramoto, Y.; Kamogawa, H.; Acta Crystallographica Section C 50 (1994) 805–807; doi:10.1107/S0108270193011540

data_2009679
_publ_section_title
;
 2-(<i>p</i>-Butoxyphenyl)-5-pentyl-1,3-dithiane, C~19~H~30~OS~2~
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              805
_journal_page_last               807
_journal_paper_doi               10.1107/S0108270193011540
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C19 H30 O1 S2'
_chemical_formula_sum            'C19 H30 O S2'
_chemical_formula_weight         338.57
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                95.360(10)
_cell_angle_beta                 91.920(10)
_cell_angle_gamma                103.900(10)
_cell_formula_units_Z            2
_cell_length_a                   11.2850(10)
_cell_length_b                   16.531(2)
_cell_length_c                   5.4143(6)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    296
_cell_measurement_theta_max      16.4
_cell_measurement_theta_min      12.2
_cell_volume                     974.55(19)
_diffrn_measurement_device       'Rigaku AFC-5R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.048
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            4680
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        3
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.262
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.154
_exptl_crystal_description       rectangular
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.21
_refine_diff_density_min         -0.19
_refine_ls_goodness_of_fit_obs   1.44
_refine_ls_number_parameters     319
_refine_ls_number_reflns         1785
_refine_ls_R_factor_obs          0.046
_refine_ls_shift/esd_max         0.41
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4F~o~^2^/\s^2^(F~o~^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.049
_reflns_number_observed          1785
_reflns_number_total             4454
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            as1072.cif
_cod_data_source_block           as1072_structure_1_of_1
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4F~o~^2^/\s^2^(F~o~^2^)' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
4F~o~^2^/\s^2^(F~o~^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        974.6(2)
_cod_original_formula_sum        'C19 H30 O1 S2'
_cod_database_code               2009679