1-Dimethylammoniomethyl-6,8-dimethyl-2-phenyl-1,2-dihydroimidazo[1,2-<i>a</i>][1,8]naphthyridine picrate monohydrate
Chellamuthu Muthamizhchelvan; Kolandaivelu Saminathan; Krishnan SethuSankar; Jan Fraanje; Rene Peschar; Kandasamy Sivakumar; Acta Crystallographica Section E 61 (2005) o2910–o2912; doi:10.1107/S160053680502547X

data_2206668
_publ_section_title
;1-Dimethylammoniomethyl-6,8-dimethyl-2-phenyl-1,2-dihydroimidazo[1,2-<i>a</i>][1,8]naphthyridine
 picrate monohydrate
;
_journal_coeditor_code           CV6551
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2910
_journal_page_last               o2912
_journal_paper_doi               10.1107/S160053680502547X
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C21 H23 N4 +, C6 H2 N3 O7 -, H2 O'
_chemical_formula_moiety         'C21 H23 N4 +, C6 H2 N3 O7 -, H2 O'
_chemical_formula_sum            'C27 H27 N7 O8'
_chemical_formula_weight         577.56
_chemical_name_systematic
;
1-Dimethylamminiomethyl-6,8-dimethyl-2-phenyl-1,2-
dihydroimidazo[1,2-a][1,8]naphthyridine picrate monohydrate
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                102.435(4)
_cell_angle_beta                 98.938(6)
_cell_angle_gamma                92.123(5)
_cell_formula_units_Z            2
_cell_length_a                   7.1449(8)
_cell_length_b                   12.1932(7)
_cell_length_c                   15.790(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      50
_cell_measurement_theta_min      15
_cell_volume                     1323.5(2)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and PLATON (Spek, 2003)'
_computing_publication_material  SHELX97
_computing_structure_refinement  SHELXL97
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0556
_diffrn_reflns_av_sigmaI/netI    0.0418
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            6062
_diffrn_reflns_theta_full        74.87
_diffrn_reflns_theta_max         74.87
_diffrn_reflns_theta_min         2.91
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.920
_exptl_absorpt_correction_T_max  0.725
_exptl_absorpt_correction_T_min  0.621
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             604
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.350
_refine_diff_density_min         -0.280
_refine_ls_extinction_coef       0.0061(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         5289
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0539
_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^)+(0.0781P)^2^+0.5163P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1525
_refine_ls_wR_factor_ref         0.1589
_reflns_number_gt                4513
_reflns_number_total             5289
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv6551.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2206668
_cod_database_fobs_code          2206668