3,7,11-Tris{4-[(1<i>R</i>,3<i>S</i>,4<i>S</i>)-neomenthyloxy]phenyl}tri[1,2,4]triazolo[4,3-<i>a</i>:4',3'-<i>c</i>:4'',3''-<i>e</i>][1,3,5]triazine–chloroform–ethanol (1/1/1)
Herget, Karoline; Schollmeyer, Dieter; Detert, Heiner; Acta Crystallographica Section E 69 (2013) o365–o366; doi:10.1107/S1600536813003498

data_2237530
_publ_section_title
;
 3,7,11-Tris{4-[(1<i>R</i>,3<i>S</i>,4<i>S</i>)-neomenthyloxy]phenyl}tri[1,2,4]triazolo[4,3-<i>a</i>:4',3'-<i>c</i>:4'',3''-<i>e</i>][1,3,5]triazine--chloroform--ethanol
 (1/1/1)
;
_journal_coeditor_code           NC2304
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o365
_journal_page_last               o366
_journal_paper_doi               10.1107/S1600536813003498
_journal_volume                  69
_journal_year                    2013
_chemical_formula_moiety         'C54 H69 N9 O3, C H Cl3, C2 H6 O'
_chemical_formula_sum            'C57 H76 Cl3 N9 O4'
_chemical_formula_weight         1057.62
_chemical_melting_point          422
_chemical_name_systematic
'3,7,11-Tris{4-[(1<i>R</i>,3<i>S</i>,4<i>S</i>)-neomenthyloxy]phenyl}tri[1,2,4]triazolo[4,3-<i>a</i>:4',3'-<i>c</i>:4'',3''-<i>e</i>][1,3,5]triazine--chloroform--ethanol (1/1/1)'
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.6562(5)
_cell_length_b                   14.1000(14)
_cell_length_c                   60.756(5)
_cell_measurement_reflns_used    8050
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      2.21
_cell_volume                     5702.1(9)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2011)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2011)'
_computing_data_reduction        'X-RED (Stoe & Cie, 2011)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1684
_diffrn_reflns_av_sigmaI/netI    0.2754
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       74
_diffrn_reflns_limit_l_min       -74
_diffrn_reflns_number            32105
_diffrn_reflns_theta_full        25.82
_diffrn_reflns_theta_max         25.82
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    0.213
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2256
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.305
_refine_diff_density_min         -0.246
_refine_ls_abs_structure_details 'Flack (1983), 4585 Friedel pairs'
_refine_ls_abs_structure_Flack   0.03(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.783
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     687
_refine_ls_number_reflns         10791
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      0.786
_refine_ls_R_factor_all          0.2552
_refine_ls_R_factor_gt           0.0609
_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^)+(0.0337P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.1007
_refine_ls_wR_factor_ref         0.1525
_reflns_number_gt                2815
_reflns_number_total             10791
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            nc2304.cif
_cod_data_source_block           I
_cod_original_cell_volume        5702.1(8)
_cod_database_code               2237530
_cod_database_fobs_code          2237530