4-Methylanilinium trichloroacetate
Suresh, S.; Pandi, P.; Kumar, R. Mohan; Chakkaravarthi, G.; IUCrData 2 (2017) x171767–; doi:10.1107/S2414314617017679

data_1548797
_publ_section_title
;
 4-Methylanilinium trichloroacetate
;
_journal_coeditor_code           HB4190
_journal_issue                   12
_journal_name_full               IUCrData
_journal_page_first              x171767
_journal_paper_doi               10.1107/S2414314617017679
_journal_volume                  2
_journal_year                    2017
_chemical_formula_iupac          'C7 H10 N +, C2 Cl3 O2 -'
_chemical_formula_moiety         'C7 H10 N, C2 Cl3 O2'
_chemical_formula_sum            'C9 H10 Cl3 N O2'
_chemical_formula_weight         270.53
_chemical_name_systematic        'bis-(4-Methylanilinium trichloroacetate)'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                75.681(2)
_cell_angle_beta                 88.031(2)
_cell_angle_gamma                86.856(2)
_cell_formula_units_Z            4
_cell_length_a                   6.7395(2)
_cell_length_b                   11.3491(3)
_cell_length_c                   16.1078(5)
_cell_measurement_reflns_used    9965
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      70.5
_cell_measurement_theta_min      2.8
_cell_volume                     1191.69(6)
_computing_cell_refinement
;
SAINT (Bruker, 2004)
;
_computing_data_collection
;
APEX2 (Bruker, 2004)
;
_computing_data_reduction
;
SAINT (Bruker, 2004)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009)
;
_computing_publication_material
;
<i>SHELXL2016/6</i> (Sheldrick, 2015b) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
<i>SHELXL2016/6</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2016/6</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0657
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            37675
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.525
_diffrn_reflns_theta_min         2.832
_exptl_absorpt_coefficient_mu    6.819
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.3857
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2004)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_description       block
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.447
_refine_diff_density_min         -0.483
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     275
_refine_ls_number_reflns         4685
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_gt           0.0513
_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^)+(0.0459P)^2^+1.3481P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1181
_refine_ls_wR_factor_ref         0.1284
_reflns_number_gt                3713
_reflns_number_total             4685
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4190sup1.cif
_cod_data_source_block           I
_cod_database_code               1548797
_shelx_estimated_absorpt_t_min   0.270
_shelx_estimated_absorpt_t_max   0.373
_shelx_hkl_checksum              32267
_shelx_res_checksum              9163
_cod_database_fobs_code 1548797