Crystal structure of 11-[4-(hexyloxy)phenyl]-1,2,4-triazolo[4,3-<i>a</i>][1,10]phenanthroline
Preis, Jasmin; Schollmeyer, Dieter; Detert, Heiner; Acta Crystallographica Section E 71 (2015) o521–o522; doi:10.1107/S2056989015012025

data_2240873
_publ_section_title
;
 Crystal structure of
 11-[4-(hexyloxy)phenyl]-1,2,4-triazolo[4,3-<i>a</i>][1,10]phenanthroline
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o521
_journal_page_last               o522
_journal_paper_doi               10.1107/S2056989015012025
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C25 H24 N4 O'
_chemical_formula_moiety         'C25 H24 N4 O'
_chemical_formula_sum            'C25 H24 N4 O'
_chemical_formula_weight         396.48
_chemical_name_systematic
;
11-[4-(Hexyloxy)phenyl]-1,2,4-triazolo[4,3-<i>a</i>][1,10]phenanthroline
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 106.412(12)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.746(3)
_cell_length_b                   36.787(5)
_cell_length_c                   12.174(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      38
_cell_measurement_theta_min      25
_cell_volume                     4186.9(18)
_computing_cell_refinement
;
CAD-4 Software (Enraf--Nonius, 1989)
;
_computing_data_collection
;
CAD-4 Software (Enraf--Nonius, 1989)
;
_computing_data_reduction
;
<i>CORINC</i> (Dr\"ager & Gattow, 1971)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR97 (Altomare <i>et al.</i>,  1999)
;
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8415
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.154
_diffrn_reflns_theta_min         2.402
_diffrn_standards_decay_%        5
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.623
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_description       block
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.230
_refine_diff_density_max         0.411
_refine_diff_density_min         -0.305
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     543
_refine_ls_number_reflns         7934
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.1069
_refine_ls_R_factor_gt           0.0625
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0793P)^2^+0.8479P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1471
_refine_ls_wR_factor_ref         0.1703
_reflns_number_gt                5140
_reflns_number_total             7934
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            nr2059sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        4186.6(17)
_cod_database_code               2240873
_cod_database_fobs_code          2240873
_shelx_estimated_absorpt_t_min   0.816
_shelx_estimated_absorpt_t_max   0.870
_shelx_hkl_checksum              69093
_shelx_res_checksum              73361