3-Bromopyridine-2-carbonitrile
Sharif, Muhammad; Razzaq, Rauf; Jackstell, Ralf; Spannenberg, Anke; IUCrData 4 (2019) x191326–; doi:10.1107/S2414314619013269

data_1552369
_publ_section_title
;
 3-Bromopyridine-2-carbonitrile
;
_journal_issue                   10
_journal_name_full               IUCrData
_journal_page_first              x191326
_journal_paper_doi               10.1107/S2414314619013269
_journal_volume                  4
_journal_year                    2019
_chemical_formula_iupac          'C6 H3 Br N2'
_chemical_formula_moiety         'C6 H3 Br N2'
_chemical_formula_sum            'C6 H3 Br N2'
_chemical_formula_weight         183.01
_chemical_name_common
;
3-Bromo-2-cyanopyridine
;
_chemical_name_systematic
;
3-Bromopyridine-2-carbonitrile
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 113.9060(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.8821(2)
_cell_length_b                   11.7480(3)
_cell_length_c                   7.4169(2)
_cell_measurement_reflns_used    9981
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.83
_cell_measurement_theta_min      2.83
_cell_volume                     627.88(3)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
XP in SHELXTL (Sheldrick, 2008) and Mercury (Macrae <i>et al.</i>,
2006)
;
_computing_publication_material
;
publCIF (Westrip, 2010) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Kappa APEXII DUO'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'curved graphite'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0204
_diffrn_reflns_av_unetI/netI     0.0088
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            18621
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.832
_diffrn_reflns_theta_min         3.317
_exptl_absorpt_coefficient_mu    6.441
_exptl_absorpt_correction_T_max  0.34
_exptl_absorpt_correction_T_min  0.17
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.936
_exptl_crystal_description       'part of a needle'
_exptl_crystal_F_000             352
_exptl_crystal_size_max          0.434
_exptl_crystal_size_mid          0.393
_exptl_crystal_size_min          0.216
_refine_diff_density_max         0.382
_refine_diff_density_min         -0.373
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     82
_refine_ls_number_reflns         1637
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.156
_refine_ls_R_factor_all          0.0169
_refine_ls_R_factor_gt           0.0160
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0198P)^2^+0.3045P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0416
_refine_ls_wR_factor_ref         0.0422
_reflns_number_gt                1577
_reflns_number_total             1637
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            rz4033sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 1552369.cif.'
_cod_database_code               1552369
_cod_database_fobs_code          1552369
_shelx_hkl_checksum              49935
_shelx_res_checksum              76548