Monomeric pNBS: Bis(<i>p</i>-nitrobenzenesulfonate) of 2,4-Hexadiyne
Bertault, Marcel; Even, Jacky; Toupet, Loic; Acta Crystallographica Section C 54 (1998) 1028–1030; doi:10.1107/S0108270198000754

data_2007452
_publ_section_title
;
 Monomeric pNBS: Bis(<i>p</i>-nitrobenzenesulfonate) of 2,4-Hexadiyne
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1028
_journal_page_last               1030
_journal_paper_doi               10.1107/S0108270198000754
_journal_volume                  54
_journal_year                    1998
_chemical_formula_sum            'C18 H12 N2 O10 S2'
_chemical_formula_weight         480.43
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 117.60(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.510(3)
_cell_length_b                   10.288(4)
_cell_length_c                   10.227(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      13.0
_cell_measurement_theta_min      8.0
_cell_volume                     980.0(6)
_computing_cell_refinement       'CAD-4 Operations Manual'
_computing_data_collection       'CAD-4 Operations Manual (Enraf-Nonius, 1977)'
_computing_data_reduction        'PROCESS in MolEN (Fair, 1990)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'BTABLE PTABLE CIF IN in MolEN'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SIR (Burla et al., 1989)'
_diffrn_measurement_device       Enraf_Nonius_CAD4
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.063
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1835
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        0.60
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.335
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.63
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             492
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.20
_refine_diff_density_max         .221
_refine_diff_density_min         -.243
_refine_ls_abs_structure_details
;
?
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.001
_refine_ls_goodness_of_fit_obs   1.066
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         1728
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_restrained_S_obs      1.066
_refine_ls_R_factor_all          0.0998
_refine_ls_R_factor_obs          .034
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0416P)^2^+0.3497P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0954
_refine_ls_wR_factor_obs         .077
_reflns_number_observed          1053
_reflns_number_total             1728
_reflns_observed_criterion       'I > 2\s(I)'
_cod_data_source_file            ln1048.cif
_cod_data_source_block           ln1048
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0416P)^2^+0.3497P] 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^)+(0.0416P)^2^+0.3497P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_Hall     '-P 2ybc                      '
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        ' C18 H12 N2 O10 S2'
_cod_database_code               2007452