6-Chloro-<i>N</i>-methyl-5-nitro-<i>N</i>-phenylpyrimidin-4-amine
Shi, Fuqiang; Zhu, Li-Hong; Mu, Li; Zhang, Long; Li, Ya-Feng; Acta Crystallographica Section E 67 (2011) o2689–; doi:10.1107/S1600536811037664

data_2232005
_publ_section_title
;
 6-Chloro-<i>N</i>-methyl-5-nitro-<i>N</i>-phenylpyrimidin-4-amine
;
_journal_coeditor_code           NG5229
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2689
_journal_paper_doi               10.1107/S1600536811037664
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C11 H9 Cl N4 O2'
_chemical_formula_moiety         'C11 H9 Cl N4 O2'
_chemical_formula_sum            'C11 H9 Cl N4 O2'
_chemical_formula_weight         264.67
_chemical_name_systematic
;
6-Chloro-<i>N</i>-methyl-5-nitro-<i>N</i>-phenylpyrimidin-4-amine
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                73.76(3)
_cell_angle_beta                 86.80(3)
_cell_angle_gamma                84.21(3)
_cell_formula_units_Z            2
_cell_length_a                   6.8980(14)
_cell_length_b                   8.9282(18)
_cell_length_c                   11.427(2)
_cell_measurement_reflns_used    500
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      3.40
_cell_volume                     671.9(2)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2000)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.890
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_sigmaI/netI    0.0406
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5925
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         3.40
_exptl_absorpt_coefficient_mu    0.284
_exptl_absorpt_correction_T_max  0.9640
_exptl_absorpt_correction_T_min  0.8853
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             272
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.249
_refine_diff_density_min         -0.192
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         2730
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0790
_refine_ls_R_factor_gt           0.0492
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0827P)^2^+0.0097P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1382
_refine_ls_wR_factor_ref         0.1539
_reflns_number_gt                1742
_reflns_number_total             2730
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng5229.cif
_cod_data_source_block           I
_cod_original_cell_volume        672.0(2)
_cod_database_code               2232005
_cod_database_fobs_code          2232005