5-Chloro-6-nitroso-2-norbornene dimer as a motif for supramolecular assembly
Milovac, Srdjan; Šimunić-Mežnarić, Vesna; Vančik, Hrvoj; Višnjevac, Aleksandar; Kojić-Prodić, Biserka; Acta Crystallographica Section E 57 (2001) o218–o219; doi:10.1107/S160053680100232X

data_2200207
_publ_section_title
;
 5-Chloro-6-nitroso-2-norbornene dimer as a motif for supramolecular
 assembly
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o218
_journal_page_last               o219
_journal_paper_doi               10.1107/S160053680100232X
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C14 H16 Cl2 N2 O2'
_chemical_formula_moiety         'C14 H16 Cl2 N2 O2'
_chemical_formula_sum            'C14 H16 Cl2 N2 O2'
_chemical_formula_weight         315.19
_chemical_name_systematic
;
5-chloro-6-nitroso-2-norbornene dimer or
1,2-bis(5-chloronorbornen-6-yl)diazene 1,2-dioxide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 95.452(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.9247(7)
_cell_length_b                   13.5925(11)
_cell_length_c                   8.3407(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    100(5)
_cell_measurement_theta_max      25.28
_cell_measurement_theta_min      18.49
_cell_volume                     668.65(11)
_computing_cell_refinement
'SET4 and CELDIM in CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_collection       'CAD-4 Software (Enraf Nonius, 1989)'
_computing_data_reduction        'HELENA (Spek, 1997)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al,1997)'
_diffrn_ambient_temperature      100(5)
_diffrn_measured_fraction_theta_full .957
_diffrn_measured_fraction_theta_max .957
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .0246
_diffrn_reflns_av_sigmaI/netI    .0389
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1527
_diffrn_reflns_reduction_process
;
 ?
;
_diffrn_reflns_theta_full        26.29
_diffrn_reflns_theta_max         26.32
_diffrn_reflns_theta_min         2.03
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .49
_exptl_absorpt_correction_T_max  .968
_exptl_absorpt_correction_T_min  .920
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             328
_exptl_crystal_size_max          .18
_exptl_crystal_size_mid          .16
_exptl_crystal_size_min          .12
_refine_diff_density_max         .32
_refine_diff_density_min         -.24
_refine_ls_extinction_coef       .0055(12)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     132
_refine_ls_number_reflns         1364
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          .0568
_refine_ls_R_factor_gt           .0304
_refine_ls_shift/su_max          .011
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0407P)^2^+0.40P] where  P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0828
_reflns_number_gt                1076
_reflns_number_total             1364
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob6027.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 'Monoclinic' changed to 'monoclinic'
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 
;
_cod_original_cell_volume        668.7(7)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2200207
_cod_database_fobs_code          2200207