2,6-Bis(5,6-dicyclohexyl-1,2,4-triazin-3-yl)pyridine–dichloromethane–water (1/1/0.625)
Roblou, Emmanuel; Aït-Haddou, Hassan; Sasaki, Isabelle; Daran, Jean-Claude; Acta Crystallographica Section E 59 (2003) o1175–o1177; doi:10.1107/S1600536803015745

data_2202266
_publ_section_title
;
 2,6-Bis(5,6-dicyclohexyl-1,2,4-triazin-3-yl)pyridine--dichloromethane--water
 (1/1/0.625)
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1175
_journal_page_last               o1177
_journal_paper_doi               10.1107/S1600536803015745
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '2C35 H57 N7, 2C1 H2 Cl2, 1.25H2 O1'
_chemical_formula_moiety         '2C35 H57 N7, 2C1 H2 Cl2, 1.25H2 O1'
_chemical_formula_sum            'C36 H50.25 Cl2 N7 O0.625'
_chemical_formula_weight         661.98
_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                81.750(5)
_cell_angle_beta                 76.040(5)
_cell_angle_gamma                76.840(5)
_cell_formula_units_Z            4
_cell_length_a                   12.167(5)
_cell_length_b                   15.961(5)
_cell_length_c                   19.293(5)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.05
_cell_measurement_theta_min      2.2
_cell_volume                     3525(2)
_computing_cell_refinement       'IPDS Software'
_computing_data_collection       'IPDS Software (Stoe & Cie, 2000)'
_computing_data_reduction        'XRED (Stoe & Cie, 1996)'
_computing_molecular_graphics
'ORTEPIII (Burnett & Johnson, 1996) and ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.942
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       \f
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0554
_diffrn_reflns_av_sigmaI/netI    0.0874
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            25502
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.18
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.222
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1417
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.727
_refine_diff_density_min         -0.690
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.887
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     841
_refine_ls_number_reflns         11727
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.887
_refine_ls_R_factor_all          0.1126
_refine_ls_R_factor_gt           0.0576
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0856P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1331
_refine_ls_wR_factor_ref         0.1552
_reflns_number_gt                6377
_reflns_number_total             11727
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ac6046.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C72 H100.50 Cl4 N14 O1.25'
_cod_database_code               2202266
_cod_database_fobs_code          2202266