1,8-Bis(3-formyl-5-methyl-2-oxidobenzyl)-1,8-diaza-4,11-diazoniacyclotetradecane chloroform solvate
D. Gayathri; D. Velmurugan; K. Ravikumar; S. Sreedaran; V. Narayanan; Acta Crystallographica Section E 62 (2006) o3714–o3715; doi:10.1107/S1600536806029874

data_2210145
_publ_section_title
;1,8-Bis(3-formyl-5-methyl-2-oxidobenzyl)-1,8-diaza-4,11-diazoniacyclotetradecane
 chloroform solvate
;
_journal_coeditor_code           CI2102
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3714
_journal_page_last               o3715
_journal_paper_doi               10.1107/S1600536806029874
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C28 H40 N4 O4, C H Cl3'
_chemical_formula_moiety         'C28 H40 N4 O4, C H Cl3'
_chemical_formula_sum            'C29 H41 Cl3 N4 O4'
_chemical_formula_weight         616.01
_chemical_name_systematic
;1,8-Bis(3-formyl-2-oxido-5-methylbenzyl}-1,8-diaza-4,11-diazoniacyclotetradecane
chloroform
 solvate
;
_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                69.5640(10)
_cell_angle_beta                 84.5590(10)
_cell_angle_gamma                67.1100(10)
_cell_formula_units_Z            2
_cell_length_a                   11.1366(5)
_cell_length_b                   11.2816(5)
_cell_length_c                   14.2124(7)
_cell_measurement_reflns_used    3495
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.99
_cell_volume                     1539.74(12)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL97 and PARST (Nardelli, 1995)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device       'Bruker SMART APEX'
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       \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  0.0176
_diffrn_reflns_av_sigmaI/netI    0.0196
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17829
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.01
_diffrn_reflns_theta_min         1.99
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.338
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             652
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.688
_refine_diff_density_min         -0.426
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         7069
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0535
_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^)+(0.0823P)^2^+0.5118P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1532
_refine_ls_wR_factor_ref         0.1608
_reflns_number_gt                5878
_reflns_number_total             7069
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci2102.cif
_cod_data_source_block           I
_cod_database_code               2210145
_cod_database_fobs_code          2210145