5,11-Diisopropyl-2,8-dimethyl-1<i>H</i>,7<i>H</i>-diimidazo[<i>c</i>,<i>h</i>][1,6]diazecine dihydrate
Mendoza-Díaz, Guillermo; Betancourt-Mendiola, María de Lourdes; Bernès, Sylvain; Acta Crystallographica Section E 66 (2010) o1958–o1959; doi:10.1107/S1600536810025808

data_2227034
_publ_section_title
;
 5,11-Diisopropyl-2,8-dimethyl-1<i>H</i>,7<i>H</i>-diimidazo[<i>c</i>,<i>h</i>][1,6]diazecine
 dihydrate
;
_journal_coeditor_code           PB2033
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1958
_journal_page_last               o1959
_journal_paper_doi               10.1107/S1600536810025808
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C18 H30 N6, 2H2 O'
_chemical_formula_moiety         'C18 H30 N6, 2(H2 O)'
_chemical_formula_sum            'C18 H34 N6 O2'
_chemical_formula_weight         366.51
_chemical_name_systematic
;
5,11-Diisopropyl-2,8-dimethyl-1<i>H</i>,7<i>H</i>-
diimidazo[c,h][1,6]diazecine dihydrate
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL-Plus
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.571(3)
_cell_length_b                   14.665(3)
_cell_length_c                   10.877(4)
_cell_measurement_pressure       101(2)
_cell_measurement_reflns_used    100
_cell_measurement_temperature    300.0(10)
_cell_measurement_theta_max      12.19
_cell_measurement_theta_min      4.98
_cell_volume                     2005.2(10)
_computing_cell_refinement       'XSCANS (Siemens, 1996)'
_computing_data_collection       'XSCANS (Siemens, 1996)'
_computing_data_reduction        'XSCANS (Siemens, 1996)'
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2006), PLUTON (Spek, 1992, 1993)
and PLATON (Spek, 2009)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      300.0(10)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       '\w scans'
_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  0.0222
_diffrn_reflns_av_sigmaI/netI    0.0260
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -2
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            2495
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         2.13
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.186
_refine_diff_density_min         -0.244
_refine_ls_extinction_coef       0.027(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.720
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     131
_refine_ls_number_reflns         1768
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.720
_refine_ls_R_factor_all          0.0905
_refine_ls_R_factor_gt           0.0556
_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^)+(0.05P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1345
_refine_ls_wR_factor_ref         0.1565
_reflns_number_gt                1126
_reflns_number_total             1768
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pb2033.cif
_cod_data_source_block           I
_cod_original_cell_volume        2005.3(9)
_cod_database_code               2227034
_cod_database_fobs_code          2227034