18-Crown-6‒methyl 2-naphthalenesulfonate (1/2) complex
Chênevert, R.; Gagnon, R.; Simard, M.; Acta Crystallographica Section C 49 (1993) 2134–2137; doi:10.1107/S0108270193002951

data_2001170
_publ_section_title
;
 18-Crown-6--methyl 2-naphthalenesulfonate (1/2) complex
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2134
_journal_page_last               2137
_journal_paper_doi               10.1107/S0108270193002951
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C34 H44 O12 S2'
_chemical_formula_weight         708.84
_space_group_IT_number           2
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           'Cromer & Liberman (1970)'
_cell_angle_alpha                90
_cell_angle_beta                 116.84(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.220(5)
_cell_length_b                   8.229(5)
_cell_length_c                   15.717(5)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    190
_cell_measurement_theta_max      44.0
_cell_measurement_theta_min      40.0
_cell_volume                     1756.4(14)
_diffrn_measurement_device       Enraf-Nonius
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.040
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7493
_diffrn_reflns_theta_max         140
_diffrn_standards_decay_%        '+24 to -16'
_diffrn_standards_interval_time  60
_diffrn_standards_number         6
_exptl_absorpt_coefficient_mu    1.85
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_description       trapezoidal
_exptl_crystal_size_max          '0.46  (011,010)'
_exptl_crystal_size_mid          '0.25  (001,001)'
_exptl_crystal_size_min          '0.22 (100,100)'
_refine_diff_density_max         0.18
_refine_diff_density_min         -0.36
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.88
_refine_ls_hydrogen_treatment    'H atom treatment: see text'
_refine_ls_number_parameters     352
_refine_ls_number_reflns         1846
_refine_ls_R_factor_obs          0.040
_refine_ls_shift/esd_max         0.38
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0001F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.055
_reflns_number_observed          1846
_reflns_number_total             1976
_reflns_observed_criterion       I>=3\s(I)
_cod_data_source_file            cd1030.cif
_cod_data_source_block           cd1030_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F) + 0.0001F^2^]' 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^(F) +
0.0001F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1756.4(13)
_cod_original_sg_symbol_Hall     '-P 2ybc'
_cod_original_sg_symbol_H-M      'P 1 21/c 1'
_cod_database_code               2001170