4-Methylbenzylammonium chloride hemihydrate
Aarthi, R.; Thiruvalluvar, A.; Ramachandra Raja, C.; IUCrData 2 (2017) x171213–; doi:10.1107/S2414314617012135

data_1546922
_publ_section_title
;
 4-Methylbenzylammonium chloride hemihydrate
;
_journal_coeditor_code           BV4010
_journal_issue                   8
_journal_name_full               IUCrData
_journal_page_first              x171213
_journal_paper_doi               10.1107/S2414314617012135
_journal_volume                  2
_journal_year                    2017
_chemical_formula_iupac          'C8 H12 N +, Cl -, 0.5H2 O'
_chemical_formula_moiety         'C8 H12 N +, Cl -, 0.5(H2 O)'
_chemical_formula_sum            'C8 H13 Cl N O0.5'
_chemical_formula_weight         166.65
_chemical_melting_point          533(3)
_chemical_name_systematic
;
4-Methylbenzylammonium chloride 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
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                90
_cell_angle_beta                 99.067(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   30.5325(14)
_cell_length_b                   4.8966(2)
_cell_length_c                   11.8973(5)
_cell_measurement_reflns_used    3525
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.22
_cell_measurement_theta_min      2.70
_cell_volume                     1756.49(13)
_computing_cell_refinement
;
APEX2/SAINT (Bruker, 2004)
;
_computing_data_collection
;
APEX2 (Bruker, 2004)
;
_computing_data_reduction
;
SAINT/XPREP (Bruker, 2004)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and PLATON (Spek, 2015)
;
_computing_publication_material
;
SHELXL2017 (Sheldrick, 2015), PLATON  (Spek, 2015) and
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2017 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR92 (Altomare <i>et al.</i>,  1993)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.918
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_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  0.0289
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14479
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.741
_diffrn_reflns_theta_min         2.702
_exptl_absorpt_coefficient_mu    0.371
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.7025
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2004)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.263
_refine_diff_density_min         -0.247
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     112
_refine_ls_number_reflns         2985
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0405
_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^)+(0.0474P)^2^+1.1506P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1020
_refine_ls_wR_factor_ref         0.1182
_reflns_number_gt                2030
_reflns_number_total             2985
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bv4010sup1.cif
_cod_data_source_block           I
_cod_depositor_comments
;

2019-05-13
Z value changed to be consistent with given formula
                miguel
;
_cod_original_formula_sum        'C8 H13 Cl1 N1 O0.5'
_cod_original_formula_units_Z    8
_cod_database_code               1546922
_cod_database_fobs_code          1546922
_shelx_estimated_absorpt_t_min   0.930
_shelx_estimated_absorpt_t_max   0.946
_shelx_hkl_checksum              44926
_shelx_res_checksum              6869