4-Methylbenzylammonium 4-Methylbenzylcarbamate
Aakeröy, C. B.; Nieuwenhuyzen, M.; Acta Crystallographica Section C 52 (1996) 957–960; doi:10.1107/S0108270195013849

data_2004810
_publ_section_title
;
 4-Methylbenzylammonium 4-Methylbenzylcarbamate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              957
_journal_page_last               960
_journal_paper_doi               10.1107/S0108270195013849
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'C8 H12 N 1+, C9 H10 N O2 1-'
_chemical_formula_moiety         'C8 H12 N , C9 H10 N O2'
_chemical_formula_sum            'C17 H22 N2 O2'
_chemical_formula_weight         286.37
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                83.39(1)
_cell_angle_beta                 86.16(1)
_cell_angle_gamma                82.63(2)
_cell_formula_units_Z            1
_cell_length_a                   4.829(1)
_cell_length_b                   5.843(1)
_cell_length_c                   13.610(2)
_cell_measurement_reflns_used    35
_cell_measurement_temperature    293
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      5
_cell_volume                     377.78(12)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1992)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'SHELXTL/PC XP'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXTL/PC (Sheldrick, 1990)'
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_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            2666
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        .0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.81
_exptl_crystal_size_mid          0.53
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.17
_refine_diff_density_min         -0.20
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.039
_refine_ls_number_parameters     193
_refine_ls_number_reflns         2666
_refine_ls_R_factor_obs          0.0658
_refine_ls_shift/esd_max         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
w = 1/[\s^2^(F~o~^2^) + (0.1325P)^2^ + 0.0651P] where
P = [max(F~o~^2^,0) + 2F~c~^2^]/3
;
_refine_ls_wR_factor_obs         0.1714
_reflns_number_observed          2418
_reflns_number_total             2666
_reflns_observed_criterion       F>4\s(F)
_cod_data_source_file            pt1033.cif
_cod_data_source_block           pt1033a
_cod_original_cell_volume        377.80(10)
_cod_database_code               2004810