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_2241937
_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          'C8 H10 Br N'
_chemical_formula_moiety         'C8 H10 Br N'
_chemical_formula_sum            'C8 H10 Br N'
_chemical_formula_weight         200.08
_chemical_melting_point          346
_chemical_name_common            4-Bromo-3,5-dimethylaniline
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 100.0731(16)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.48314(15)
_cell_length_b                   6.10173(10)
_cell_length_c                   26.6195(5)
_cell_measurement_reflns_used    14036
_cell_measurement_temperature    296.0(10)
_cell_measurement_theta_max      71.4250
_cell_measurement_theta_min      3.3640
_cell_volume                     1676.48(5)
_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 0.984
_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  0.0934
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            39830
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.790
_diffrn_reflns_theta_min         3.373
_exptl_absorpt_coefficient_mu    6.060
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59249
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_description       needle
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.435
_refine_diff_density_min         -1.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     197
_refine_ls_number_reflns         3276
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0543
_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^)+(0.0779P)^2^+1.0194P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1563
_refine_ls_wR_factor_ref         0.1647
_reflns_number_gt                2716
_reflns_number_total             3276
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            is5462sup1.cif
_cod_data_source_block           3
_cod_database_code               2241937
_cod_database_fobs_code          2241937
_shelx_hkl_checksum              22832
_shelx_res_checksum              80018