5,5,7,12,12,14-Hexamethyl-1,8-bis(4-nitrobenzyl)-1,4,8,11-tetraazacyclotetradecane
Gayathri, K.; Sathya, S.; Usha, G.; Ramanjaneya Reddy, G.; Balasubramanian, S.; Acta Crystallographica Section E 70 (2014) o50–; doi:10.1107/S1600536813031164

data_2239087
_publ_section_title
;
 5,5,7,12,12,14-Hexamethyl-1,8-bis(4-nitrobenzyl)-1,4,8,11-tetraazacyclotetradecane
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o50
_journal_paper_doi               10.1107/S1600536813031164
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C30 H46 N6 O4'
_chemical_formula_moiety         'C30 H46 N6 O4'
_chemical_formula_sum            'C30 H46 N6 O4'
_chemical_formula_weight         554.73
_chemical_name_systematic
5,5,7,12,12,14-Hexamethyl-1,8-bis(4-nitrobenzyl)-1,4,8,11-tetraazacyclotetradecane
_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                107.742(2)
_cell_angle_beta                 104.898(2)
_cell_angle_gamma                102.372(2)
_cell_formula_units_Z            1
_cell_length_a                   8.6407(4)
_cell_length_b                   9.1433(3)
_cell_length_c                   11.0008(5)
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      31.120
_cell_measurement_theta_min      0.986
_cell_volume                     758.45(6)
_computing_cell_refinement       'APEX2 and SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT and XPREP (Bruker, 2004)'
_computing_molecular_graphics    'OLEX2 (Dolomanov <i>et al.</i>, 2009)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1993)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       '\w and \f scan'
_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  0.0277
_diffrn_reflns_av_sigmaI/netI    0.0250
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            18201
_diffrn_reflns_theta_full        31.12
_diffrn_reflns_theta_max         31.12
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  0.9798
_exptl_absorpt_correction_T_min  0.9719
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             300
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.223
_refine_diff_density_min         -0.218
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     185
_refine_ls_number_reflns         4819
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.956
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_gt           0.0506
_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^)+(0.1167P)^2^+0.0862P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1575
_refine_ls_wR_factor_ref         0.1848
_reflns_number_gt                3340
_reflns_number_total             4819
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            vm2199sup1.cif
_cod_data_source_block           I
_cod_database_code               2239087
_cod_database_fobs_code          2239087