Crystal structures of <i>p</i>-substituted derivatives of 2,6-dimethylbromobenzene with {σcriptstyle{1øver2}} {łeq} <i>Z</i>' {łeq} 4
Navarrete Guitérrez, Angélica; Aguirre Hernández, Gerardo; Bernès, Sylvain; Acta Crystallographica Section E 72 (2016) 1762–1767; doi:10.1107/S2056989016017485

data_2241935
_publ_section_title
;
 Crystal structures of <i>p</i>-substituted derivatives of
 2,6-dimethylbromobenzene with {\scriptstyle{1\/over2}} {\/leq} <i>Z</i>'
 {\/leq} 4
;
_journal_coeditor_code           IS5462
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1762
_journal_page_last               1767
_journal_paper_doi               10.1107/S2056989016017485
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'C9 H8 Br N'
_chemical_formula_moiety         'C9 H8 Br N'
_chemical_formula_sum            'C9 H8 Br N'
_chemical_formula_weight         210.07
_chemical_melting_point          408
_chemical_name_common            4-Bromo-3,5-dimethylbenzonitrile
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 93.763(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.03820(10)
_cell_length_b                   8.9362(4)
_cell_length_c                   12.1015(4)
_cell_measurement_reflns_used    1415
_cell_measurement_temperature    296.0(10)
_cell_measurement_theta_max      71.1670
_cell_measurement_theta_min      3.6540
_cell_volume                     435.76(3)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
XP in SHELXTL (Sheldrick, 2008) and Mercury (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material
;
<i>CifTab</i> (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296.0(10)
_diffrn_detector_area_resol_mean 5.1980
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku OD SuperNova AtlasS2'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2457
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.369
_diffrn_reflns_theta_min         3.660
_exptl_absorpt_coefficient_mu    5.869
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61513
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2015)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_description       needle
_exptl_crystal_F_000             208
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.508
_refine_diff_density_min         -0.455
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     59
_refine_ls_number_reflns         883
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0443
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0947P)^2^+0.0077P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1413
_refine_ls_wR_factor_ref         0.1471
_reflns_number_gt                771
_reflns_number_total             883
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           1
_cod_database_code               2241935
_cod_database_fobs_code          2241935
_shelx_hkl_checksum              23409
_shelx_res_checksum              39612