(1<i>R*</i>,2<i>S</i>*)-<i>N</i>,<i>N</i>'-Bis[(<i>E</i>)-1<i>H</i>-pyrrol-2-ylmethylidene]cyclohexane-1,2-diamine monohydrate
Akerman, Kate J.; Acta Crystallographica Section E 68 (2012) o3354–o3355; doi:10.1107/S1600536812046193

data_2237054
_publ_section_title
;
 (1<i>R*</i>,2<i>S</i>*)-<i>N</i>,<i>N</i>'-Bis[(<i>E</i>)-1<i>H</i>-pyrrol-2-ylmethylidene]cyclohexane-1,2-diamine
 monohydrate
;
_journal_coeditor_code           VM2181
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3354
_journal_page_last               o3355
_journal_paper_doi               10.1107/S1600536812046193
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C16 H20 N4, H2 O'
_chemical_formula_moiety         'C16 H20 N4, H2 O'
_chemical_formula_sum            'C16 H22 N4 O'
_chemical_formula_weight         286.38
_chemical_name_systematic
;
(1<i>R</i>*,2<i>S</i>*)-<i>N</i>,<i>N</i>'-Bis[(<i>E</i>)-1<i>H</i>-pyrrol-2-
ylmethylidene]cyclohexane-1,2-diamine monohydrate
;
_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
_cell_angle_beta                 92.721(7)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.7207(7)
_cell_length_b                   18.4183(13)
_cell_length_c                   18.2460(12)
_cell_measurement_reflns_used    3290
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      3.0
_cell_volume                     3263.1(4)
_computing_cell_refinement       'CrysAlis CCD  (Oxford Diffraction, 2008)'
_computing_data_collection       'CrysAlis CCD  (Oxford Diffraction, 2008)'
_computing_data_reduction        'CrysAlis RED  (Oxford Diffraction, 2008)'
_computing_molecular_graphics    'WinGX (Farrugia, 2012)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur 2 CCD'
_diffrn_measurement_method       'omega scans at fixed theta angles'
_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  0.0674
_diffrn_reflns_av_sigmaI/netI    0.0632
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            23848
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.05
_diffrn_reflns_theta_min         3.05
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  0.9887
_exptl_absorpt_correction_T_min  0.9560
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.166
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.147
_refine_diff_density_min         -0.194
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.845
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     414
_refine_ls_number_reflns         6428
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.845
_refine_ls_R_factor_all          0.1001
_refine_ls_R_factor_gt           0.0501
_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^)+(0.0682P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1167
_refine_ls_wR_factor_ref         0.1308
_reflns_number_gt                3290
_reflns_number_total             6428
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            vm2181.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2237054