(4,6-Dichloro-1,3,5-triazin-2-ylethynyl)dimethylamine
Wilhelm, P.; Boss, C.; Pfammatter, M.; Thommen, M.; Ploom, T.; Schauder, S.; Berger, U.; Vanhelmont, F.; Förtsch, M.; Hauser, J.; Bürgi, H.-B.; Acta Crystallographica Section C 52 (1996) 2004–2006; doi:10.1107/S0108270196002545

data_2005261
_publ_section_title
;
 (4,6-Dichloro-1,3,5-triazin-2-ylethynyl)dimethylamine
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2004
_journal_page_last               2006
_journal_paper_doi               10.1107/S0108270196002545
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C7 H6 Cl2 N4'
_chemical_formula_structural     '(C H3)2 N C2 (C3 N3) Cl2'
_chemical_formula_sum            'C7 H6 Cl2 N4'
_chemical_formula_weight         217.06
_chemical_name_systematic
;
(4,6-Dichloro-[1,3,5]triazin-2-ylethynyl)-dimethyl-amine
;
_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           SHELXL
_cell_angle_alpha                90
_cell_angle_beta                 100.6(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.481(2)
_cell_length_b                   7.584(2)
_cell_length_c                   14.917(3)
_cell_measurement_reflns_used    14
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.53
_cell_measurement_theta_min      10.78
_cell_volume                     943.1(7)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'SDP (Enraf-Nonius, 1985)'
_computing_molecular_graphics    'SHELXTL  (Sheldrick, 1990)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0130
_diffrn_reflns_av_sigmaI/netI    0.0306
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            3410
_diffrn_reflns_theta_max         28.96
_diffrn_reflns_theta_min         2.44
_diffrn_standards_decay_%        2.4
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.644
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.986
_exptl_absorpt_correction_type   '\y scan (SDP; Enraf-Nonius, 1985)'
_exptl_crystal_colour            'dark yellow'
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_density_meas      1.51(2)
_exptl_crystal_density_method    flotation
_exptl_crystal_description       'elongated prism'
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.278
_refine_diff_density_min         -0.225
_refine_ls_extinction_coef       0.019(2)
_refine_ls_extinction_method     SHELXL93
_refine_ls_goodness_of_fit_all   1.014
_refine_ls_goodness_of_fit_obs   1.153
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     143
_refine_ls_number_reflns         2509
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_restrained_S_obs      1.153
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_obs          0.0308
_refine_ls_shift/esd_max         0.081
_refine_ls_shift/esd_mean        0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0487P)^2^ + 0.0159P]
where P = max[0,(F~o~^2^ + 2F~c~^2^)/3]
;
_refine_ls_wR_factor_all         0.0876
_refine_ls_wR_factor_obs         0.0797
_reflns_number_observed          1657
_reflns_number_total             2509
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ka1174.cif
_cod_data_source_block           pp
_cod_original_cell_volume        943.2(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2005261