A Dimer of 4-(4-Methoxyphenyl)-1,2,3,5-diselenadiazole
Parvez, M.; Boeré, R. T.; Moock, K. H.; Acta Crystallographica Section C 51 (1995) 2118–2121; doi:10.1107/S0108270195004252

data_2003998
_publ_contact_author
;
Dr Masood Parvez
Department of Chemistry
University of Calgary
2500 University Drive NW
Calgary
Alberta
Canada T2N 1N4
;
_publ_section_title
;
 A Dimer of 4-(4-Methoxyphenyl)-1,2,3,5-diselenadiazole
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2118
_journal_page_last               2121
_journal_paper_doi               10.1107/S0108270195004252
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C8 H7 N2 O Se2'
_chemical_formula_sum            'C8 H7 N2 O Se2'
_chemical_formula_weight         305.08
_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'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 100.870(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   6.1550(10)
_cell_length_b                   32.871(5)
_cell_length_c                   9.2700(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      20.0
_cell_measurement_theta_min      10.0
_cell_volume                     1841.9(5)
_computing_cell_refinement
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1988)
;
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1988)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1994)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'PATTY in DIRDIF (Beurskens et al. 1992)'
_diffrn_ambient_temperature      295
_diffrn_measurement_device       AFC-6S
_diffrn_measurement_method       \w/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  .039
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -011
_diffrn_reflns_number            3659
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         2
_diffrn_standards_decay_%        1.59
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    7.988
_exptl_absorpt_correction_T_max  .999
_exptl_absorpt_correction_T_min  .304
_exptl_absorpt_correction_type
'empirical via \y scans (North, Phillips & Mathews, 1968)'
_exptl_absorpt_process_details   'psi-scan based on 3 reflections'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    2.20
_exptl_crystal_description       prism
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          .50
_exptl_crystal_size_mid          .25
_exptl_crystal_size_min          .20
_refine_diff_density_max         .90
_refine_diff_density_min         -0.85
_refine_ls_extinction_coef       24.58852
_refine_ls_extinction_method
'type 2, Gaussian, isotropic (Zachariasen, 1968)'
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_refine_ls_hydrogen_treatment    'H atoms riding'
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_refine_ls_number_reflns         1332
_refine_ls_R_factor_obs          .0530
_refine_ls_shift/esd_max         .016
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         .0530
_reflns_number_observed          1332
_reflns_number_total             3342
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            fg1061.cif
_cod_data_source_block           SeComplex
_cod_original_cell_volume        1841.9(4)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2003998