4-Chloro-<i>N</i>-(trimethylammonio)benzamide chloride monohydrate
Muir, Kenneth W.; Morris, David G.; Chii, Cindy Ong Woei; Acta Crystallographica Section C 60 (2004) o125–o126; doi:10.1107/S0108270103029421

data_2013792
_publ_section_title
;
 4-Chloro-<i>N</i>-(trimethylammonio)benzamide chloride monohydrate
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o125
_journal_page_last               o126
_journal_paper_doi               10.1107/S0108270103029421
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C10 H14 Cl N2 O 1+, Cl 1-, H2 O'
_chemical_formula_moiety         'C10 H14 Cl N2 O 1+, Cl 1-, H2 O'
_chemical_formula_sum            'C10 H16 Cl2 N2 O2'
_chemical_formula_weight         267.15
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 98.2790(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.0302(2)
_cell_length_b                   9.9377(2)
_cell_length_c                   17.8571(5)
_cell_measurement_reflns_used    2648
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     1234.57(6)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 2000)'
_computing_data_reduction
'HKL Denzo  (Otwinowski & Minor 1997) and Scalepack'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'CCD rotation images, thick slice'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.049
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            10868
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.35
_exptl_absorpt_coefficient_mu    0.514
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.35
_refine_diff_density_min         -0.29
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         2806
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_gt           0.0295
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.026P)^2^+0.67P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0732
_reflns_number_gt                2465
_reflns_number_total             2806
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd1295.cif
_cod_data_source_block           IIa
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2013792
_cod_database_fobs_code          2013792