(4<i>Z</i>,6<i>Z</i>,12<i>Z</i>,14<i>Z</i>)-2,10-Dimethyl-2,8,10,16-tetrahydrodipyrazolo[3,4-<i>e</i>:3',4'-<i>l</i>][1,2,4,8,9,11]hexaazacyclotetradecine-4,12-diamine
Dolzhenko, Anton V.; Pastorin, Giorgia; Dolzhenko, Anna V.; Tan, Geok Kheng; Koh, Lip Lin; Acta Crystallographica Section E 65 (2009) o1578–o1579; doi:10.1107/S1600536809022132

data_2222451
_publ_section_title
(4<i>Z</i>,6<i>Z</i>,12<i>Z</i>,14<i>Z</i>)-2,10-Dimethyl-2,8,10,16-tetrahydrodipyrazolo[3,4-<i>e</i>:3',4'-<i>l</i>][1,2,4,8,9,11]hexaazacyclotetradecine-4,12-diamine
_journal_coeditor_code           SI2181
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1578
_journal_page_last               o1579
_journal_paper_doi               10.1107/S1600536809022132
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C12 H16 N12'
_chemical_formula_moiety         'C12 H16 N12'
_chemical_formula_sum            'C12 H16 N12'
_chemical_formula_weight         328.37
_chemical_melting_point          537
_chemical_name_systematic
;
(4<i>Z</i>,6<i>Z</i>,12<i>Z</i>,14<i>Z</i>)-2,10-Dimethyl-2,8,10,16-
tetrahydrodipyrazolo[3,4-<i>e</i>:3',4'-
<i>l</i>][1,2,4,8,9,11]hexaazacyclotetradecine-4,12-diamine
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 91.866(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.1470(6)
_cell_length_b                   7.5593(7)
_cell_length_c                   13.9174(13)
_cell_measurement_reflns_used    734
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      21.62
_cell_measurement_theta_min      2.93
_cell_volume                     751.51(12)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f and \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  0.0369
_diffrn_reflns_av_sigmaI/netI    0.0448
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5126
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.93
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_T_max  0.9939
_exptl_absorpt_correction_T_min  0.9779
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2001)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             344
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.256
_refine_diff_density_min         -0.173
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     122
_refine_ls_number_reflns         1721
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0853
_refine_ls_R_factor_gt           0.0619
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0676P)^2^+0.2208P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1395
_refine_ls_wR_factor_ref         0.1510
_reflns_number_gt                1272
_reflns_number_total             1721
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            si2181.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2222451
_cod_database_fobs_code          2222451