(4-Methylphenyl)methanaminium bromide hemihydrate
Aarthi, R.; Thiruvalluvar, A.; Ramachandra Raja, C.; IUCrData 3 (2018) x180270–; doi:10.1107/S2414314618002705

data_1548972
_publ_section_title
;
 (4-Methylphenyl)methanaminium bromide hemihydrate
;
_journal_coeditor_code           HB4211
_journal_issue                   2
_journal_name_full               IUCrData
_journal_page_first              x180270
_journal_paper_doi               10.1107/S2414314618002705
_journal_volume                  3
_journal_year                    2018
_chemical_formula_iupac          'C8 H12 N1 +, Br -, 0.5(H2 O)'
_chemical_formula_moiety         'C8 H12 N1 +, Br -, 0.5H2 O'
_chemical_formula_sum            'C8 H13 Br N O0.5'
_chemical_formula_weight         211.10
_chemical_name_systematic
;
(4-Methylphenyl)methanaminium bromide hemihydrate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                90
_cell_angle_beta                 98.430(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   30.7456(18)
_cell_length_b                   5.0266(3)
_cell_length_c                   12.0636(7)
_cell_measurement_reflns_used    7215
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.17
_cell_measurement_theta_min      3.38
_cell_volume                     1844.24(19)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX3 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and PLATON (Spek, 2009)
;
_computing_publication_material
;
SHELXL2018 (Sheldrick, 2015b), PLATON (Spek, 2009) and publCIF
(Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker KappaCCD'
_diffrn_measurement_method       '\w and \f scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11261
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.207
_diffrn_reflns_theta_min         3.480
_exptl_absorpt_coefficient_mu    4.396
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.5343
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2016)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.351
_refine_diff_density_min         -0.514
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     113
_refine_ls_number_reflns         2479
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0282
_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^)+(0.0267P)^2^+2.3541P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0631
_refine_ls_wR_factor_ref         0.0672
_reflns_number_gt                2129
_reflns_number_total             2479
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4211sup1.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C8 H13 Br1 N1 O0.5'
_cod_database_code               1548972
_cod_database_fobs_code          1548972
_shelx_estimated_absorpt_t_min   0.668
_shelx_estimated_absorpt_t_max   0.810
_shelx_hkl_checksum              81681
_shelx_res_checksum              14875