6-Chloro-<i>N</i>^2^-propyl-<i>N</i>^4^-(2,4,4-trimethylpentan-2-yl)-1,3,5-triazine-2,4-diamine
Yi-Ping Jiang; Ting Qiu; Liang-En Wang; Jia-Ning Wang; Acta Crystallographica Section E 63 (2007) o3096–o3096; doi:10.1107/S1600536807025950

data_2214222
_publ_section_title
6-Chloro-<i>N</i>^2^-propyl-<i>N</i>^4^-(2,4,4-trimethylpentan-2-yl)-1,3,5-triazine-2,4-diamine
_journal_coeditor_code           HB2437
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3096
_journal_page_last               o3096
_journal_paper_doi               10.1107/S1600536807025950
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C14 H26 Cl N5'
_chemical_formula_moiety         'C14 H26 Cl N5'
_chemical_formula_sum            'C14 H26 Cl N5'
_chemical_formula_weight         299.85
_chemical_melting_point          428.0(10)
_chemical_name_systematic
;
6-Chloro-N^2^-propyl-N^4^-(2,4,4-trimethylpentan-2-yl)-1,3,5-triazine-
2,4-diamine
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.211(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.354(4)
_cell_length_b                   8.1265(16)
_cell_length_c                   22.312(4)
_cell_measurement_reflns_used    2001
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      21.94
_cell_measurement_theta_min      2.72
_cell_volume                     3473.3(12)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_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  0.0430
_diffrn_reflns_av_sigmaI/netI    0.0492
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            8715
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    0.220
_exptl_absorpt_correction_T_max  0.970
_exptl_absorpt_correction_T_min  0.949
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.147
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.815
_refine_diff_density_min         -0.295
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         3070
_refine_ls_number_restraints     124
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.1026
_refine_ls_R_factor_gt           0.0611
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1008P)^2^+4.0532P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1697
_refine_ls_wR_factor_ref         0.1995
_reflns_number_gt                1927
_reflns_number_total             3070
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2437.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value '427-429' was changed to '428.0(10)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '427-429' was changed to '428.0(10)'
- the average value was taken and precision was
estimated.

'_symmetry_cell_setting' value 'Monoclinic' changed to
'monoclinic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3473.3(11)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2214222
_cod_database_fobs_code          2214222