Dihydrocyclam dimaleate [H~2~(cyclam)(maleate)~2~]
Mireille Ninon, Mbonzi Ombenga; Fahim, Mohammed; Lachkar, Mohammed; Marco Contelles, José Luis; Perles, Josefina; El Bali, Brahim; Acta Crystallographica Section E 69 (2013) o1574–o1575; doi:10.1107/S1600536813025580

data_2238626
_publ_section_title
;
 Dihydrocyclam dimaleate [H~2~(cyclam)(maleate)~2~]
;
_journal_coeditor_code           HB7135
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1574
_journal_page_last               o1575
_journal_paper_doi               10.1107/S1600536813025580
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C10 H26 N4 2+ , 2C4 H3 O4 -'
_chemical_formula_moiety         'C10 H26 N4, 2(C4 H3 O4)'
_chemical_formula_sum            'C18 H32 N4 O8'
_chemical_formula_weight         432.48
_chemical_name_common            'Dihydrocyclam dimaleate'
_chemical_name_systematic
'1,4,8,11-Tetraazacyclotetradecane-1,8-diium bis(3-carboxyprop-2-enoate)'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_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
_cell_angle_alpha                90
_cell_angle_beta                 98.7970(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.29250(10)
_cell_length_b                   13.5841(2)
_cell_length_c                   19.2995(3)
_cell_measurement_temperature    100.(2)
_cell_volume                     2148.44(5)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'SMART (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL  (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_av_sigmaI/netI    0.0220
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            18854
_diffrn_reflns_theta_full        70.07
_diffrn_reflns_theta_max         70.07
_diffrn_reflns_theta_min         4.64
_exptl_absorpt_coefficient_mu    0.887
_exptl_absorpt_correction_T_max  0.84
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.360
_refine_diff_density_min         -0.176
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         4018
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0317
_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^)+(0.0406P)^2^+0.6721P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0819
_refine_ls_wR_factor_ref         0.0830
_reflns_number_gt                3821
_reflns_number_total             4018
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb7135.cif
_cod_data_source_block           I
_cod_database_code               2238626