Crystal structure of N,N'-bis(2-methyl-4,5-diphenyl-imidazo[1,5-b] pyridazin-7-yl)-1,3-diaminopropane ethanol solvate, C~32~H~6~(NH)~2~ (C~19~H~14~N~3~)~2~ · C~2~H~5~OH
Irrgang, T.; Karthikeyan, S.; Balireddi, S.; Kempe, R.; Zeitschrift für Kristallographie - New Crystal Structures 221 (2006) 20–22; doi:

data_8101895
_publ_section_title
;
Crystal structure of N,N'-bis(2-methyl-4,5-diphenyl-imidazo[1,5-b]
pyridazin-7-yl)-1,3-diaminopropane ethanol solvate, C~32~H~6~(NH)~2~
(C~19~H~14~N~3~)~2~ &#x00B7; C~2~H~5~OH
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              20
_journal_page_last               22
_journal_volume                  221
_journal_year                    2006
_chemical_formula_structural     'C3H6(NH)2(C19H14N3)2 &#x00B7; C2H5OH'
_chemical_formula_sum            'C43 H42 N8 O'
_chemical_formula_weight         686.85
_chemical_name_systematic
;N,N'-bis(2-methyl-4,5-diphenylimidazo[1,5-b]pyridazin-7-yl)-1,3-diaminopropane
 ethanol 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                90.84(3)
_cell_angle_beta                 105.18(3)
_cell_angle_gamma                93.43(3)
_cell_formula_units_Z            2
_cell_length_a                   9.997(2)
_cell_length_b                   12.046(2)
_cell_length_c                   15.635(3)
_cell_measurement_reflns_used    all
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      48.65
_cell_measurement_theta_min      2.70
_cell_volume                     1813.0(6)
_computing_data_collection       X-AREA-STOE
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Stoe IPDS II'
_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  0.1433
_diffrn_reflns_av_sigmaI/netI    0.1813
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            24191
_diffrn_reflns_theta_full        25.84
_diffrn_reflns_theta_max         25.84
_diffrn_reflns_theta_min         1.35
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.399
_refine_diff_density_min         -0.351
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.855
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     477
_refine_ls_number_reflns         6857
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.855
_refine_ls_R_factor_all          0.1957
_refine_ls_R_factor_gt           0.0703
_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^)+(0.0582P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1318
_refine_ls_wR_factor_ref         0.1655
_reflns_number_gt                2637
_reflns_number_total             6857
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1686.cff
_cod_data_source_block           k172a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' tag value 'no' was replaced with
'none' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        1813.1(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8101895