Methyl 2-selenocyanatobenzoate
Jones, Peter G.; Wismach, Cathleen; Mugesh, Govindasamy; du Mont, Wolf-Walther; Acta Crystallographica Section E 58 (2002) o1298–o1300; doi:10.1107/S1600536802019323

data_2201320
_publ_section_title
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 Methyl 2-selenocyanatobenzoate
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_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1298
_journal_page_last               o1300
_journal_paper_doi               10.1107/S1600536802019323
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C9 H7 N O2 Se'
_chemical_formula_moiety         'C9 H7 N O2 Se'
_chemical_formula_sum            'C9 H7 N O2 Se'
_chemical_formula_weight         240.12
_chemical_name_systematic
;
 Methyl 2-selenocyanatobenzoate
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
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_atom_sites_solution_primary     Patterson
_atom_sites_solution_secondary   difmap
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_cell_angle_alpha                90.00
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_cell_formula_units_Z            4
_cell_length_a                   7.4707(3)
_cell_length_b                   16.3734(7)
_cell_length_c                   7.2188(3)
_cell_measurement_reflns_used    4106
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      5
_cell_volume                     883.01(6)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'XP (Siemens, 1994)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      133(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0232
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_diffrn_reflns_limit_l_min       -10
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_diffrn_reflns_theta_max         30.00
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_exptl_absorpt_coefficient_mu    4.214
_exptl_absorpt_correction_T_max  0.895
_exptl_absorpt_correction_T_min  0.630
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1998)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.806
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'prism (cut)'
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.620
_refine_diff_density_min         -0.331
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.030(7)
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         2516
_refine_ls_number_restraints     1
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_refine_ls_R_factor_all          0.0190
_refine_ls_R_factor_gt           0.0177
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0315P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0444
_refine_ls_wR_factor_ref         0.0448
_reflns_number_gt                2387
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_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6209.cif
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:

'_geom_angle_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (3 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

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 
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_cod_database_code               2201320
_cod_database_fobs_code          2201320