7,7'-(3,3'-Dibenzyl-3<i>H</i>,3'<i>H</i>-4,4'-bi-1,2,3-triazole-5,5'-diyl)bis(4-methyl-2<i>H</i>-chromen-2-one)
Key, Jessie A.; Cairo, Christopher W.; Ferguson, Michael J.; Acta Crystallographica Section E 64 (2008) o1910–; doi:10.1107/S1600536808028250

data_2219570
_publ_section_title
7,7'-(3,3'-Dibenzyl-3<i>H</i>,3'<i>H</i>-4,4'-bi-1,2,3-triazole-5,5'-diyl)bis(4-methyl-2<i>H</i>-chromen-2-one)
_journal_coeditor_code           FB2110
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1910
_journal_paper_doi               10.1107/S1600536808028250
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C38 H28 N6 O4'
_chemical_formula_moiety         'C38 H28 N6 O4'
_chemical_formula_sum            'C38 H28 N6 O4'
_chemical_formula_weight         632.66
_chemical_name_systematic
;
7,7'-(3,3'-Dibenzyl-3<i>H</i>,3'<i>H</i>-4,4'-bi-1,2,3-triazole-5,5'-
diyl)bis(4-methyl-2<i>H</i>-chromen-2-one)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.573(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.4328(17)
_cell_length_b                   17.565(2)
_cell_length_c                   14.456(2)
_cell_measurement_reflns_used    2863
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      20.41
_cell_measurement_theta_min      2.32
_cell_volume                     3146.9(7)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
'Bruker PLATFORM diffractometer/SMART 1000 CCD area-detector'
_diffrn_measurement_method       '\w scans'
_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  0.0739
_diffrn_reflns_av_sigmaI/netI    0.0615
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            21410
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  0.9947
_exptl_absorpt_correction_T_min  0.9686
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.151
_refine_diff_density_min         -0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    110
_refine_ls_number_parameters     435
_refine_ls_number_reflns         5703
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.1092
_refine_ls_R_factor_gt           0.0481
_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^)+(0.0383P)^2^+0.7089P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0904
_refine_ls_wR_factor_ref         0.1137
_reflns_number_gt                3222
_reflns_number_total             5703
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fb2110.cif
_cod_data_source_block           I
_cod_original_cell_volume        3147.0(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2219570
_cod_database_fobs_code          2219570