Diaminomesitylene
Brihi, Ouarda; Hamdouni, Noudjoud; Boulcina, Raouf; Medjani, Meriem; Meinnel, Jean; Boudjada, Ali; IUCrData 1 (2016) x160351–; doi:10.1107/S2414314616003515

data_1542882
_publ_section_title
;
 Diaminomesitylene
;
_journal_coeditor_code           HB4017
_journal_issue                   3
_journal_name_full               IUCrData
_journal_page_first              x160351
_journal_paper_doi               10.1107/S2414314616003515
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C9 H14 N2'
_chemical_formula_moiety         'C9 H14 N2'
_chemical_formula_structural     'C9 H14 N2'
_chemical_formula_sum            'C9 H14 N2'
_chemical_formula_weight         150.22
_chemical_name_common
;
2,4,6-trimethylbenzene-1,3-diamine
;
_chemical_name_systematic
;
2,4,6-Trimethylbenzene-1,3-diamine
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 105.803(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.1735(7)
_cell_length_b                   12.9313(9)
_cell_length_c                   8.7300(8)
_cell_measurement_reflns_used    2457
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.8530
_cell_measurement_theta_min      3.9570
_cell_volume                     887.83(13)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2004)
;
_computing_data_collection
;
<i>XCALIBUR</i> (Oxford Diffraction, 2002)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2004)
;
_computing_molecular_graphics
;
CAMERON (Watkin <i>et al.</i>,  1996)
;
_computing_publication_material
;
CRYSTALS (Betteridge <i>et al.</i>,  2003)
;
_computing_structure_refinement
;
CRYSTALS (Betteridge <i>et al.</i>,  2003)
;
_computing_structure_solution
;
SIR2002 (Burla <i>et al.</i>, 2005)
;
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.852
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur'
_diffrn_measurement_method       '\w/2\q '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.017
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3794
_diffrn_reflns_theta_full        25.841
_diffrn_reflns_theta_max         28.712
_diffrn_reflns_theta_min         3.414
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  1.0000
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.124
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             328
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.13
_refine_diff_density_min         -0.12
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.8790
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         968
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0900
_refine_ls_R_factor_gt           0.0488
_refine_ls_shift/su_max          0.000219
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince,
1982)
[weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
A~i~ are:
0.191E+04 0.570E+04 0.179E+04 0.189E+04
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1620
_refine_ls_wR_factor_gt          0.1087
_refine_ls_wR_factor_ref         0.1029
_reflns_number_gt                1153
_reflns_number_total             1953
_reflns_threshold_expression     I>3.0\s(I)
_cod_data_source_file            hb4017sup1.cif
_cod_data_source_block           I
_cod_database_code               1542882
_cod_database_fobs_code          1542882