(1-Bromonaphthalen-2-yl)acetonitrile
Harris, Andria D.; Baucom, Amy D.; Brown, Jessica L.; Jones, Daniel S.; Ogle, Craig A.; Acta Crystallographica Section E 64 (2008) o1284–; doi:10.1107/S1600536808017418

data_2218692
_publ_section_title
;
 (1-Bromonaphthalen-2-yl)acetonitrile
;
_journal_coeditor_code           FL2183
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1284
_journal_paper_doi               10.1107/S1600536808017418
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C12 H8 Br1 N1'
_chemical_formula_moiety         'C12 H8 Br1 N1'
_chemical_formula_sum            'C12 H8 Br N'
_chemical_formula_weight         246.1
_chemical_name_systematic
;
(1-Bromonaphthalen-2-yl)acetonitrile
;
_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           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 102.538(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.3599(13)
_cell_length_b                   7.2379(8)
_cell_length_c                   11.8901(15)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      16.67
_cell_measurement_theta_min      8.64
_cell_volume                     954.3(2)
_computing_cell_refinement       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'DIRDIF (Beurskens <i>et al.</i>, 1999)'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       'Nonprofiled \q/2\q'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6502
_diffrn_reflns_theta_full        67.51
_diffrn_reflns_theta_max         67.51
_diffrn_reflns_theta_min         4.88
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 75
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.473
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.713
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.351
_refine_diff_density_min         -0.51
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         1729
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_gt           0.0248
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0276P)^2^+0.7384P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0628
_reflns_number_gt                1558
_reflns_number_total             1729
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fl2183.cif
_cod_data_source_block           I
_cod_original_cell_volume        954.31(19)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2218692
_cod_database_fobs_code          2218692