1,1',1''-{[4-(3,4-Ethylenedioxythiophen-2-yl)phenyl]methanetriyl}tris(1<i>H</i>-pyrazole)
Chen, Xiao-Yan; Yang, Xiaoping; Holliday, Bradley J.; Acta Crystallographica Section E 67 (2011) o3021–; doi:10.1107/S160053681104253X

data_2232377
_publ_section_title
;
 1,1',1''-{[4-(3,4-Ethylenedioxythiophen-2-yl)phenyl]methanetriyl}tris(1<i>H</i>-pyrazole)
;
_journal_coeditor_code           LH5310
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3021
_journal_paper_doi               10.1107/S160053681104253X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C22 H18 N6 O2 S'
_chemical_formula_moiety         'C22 H18 N6 O2 S'
_chemical_formula_sum            'C22 H18 N6 O2 S'
_chemical_formula_weight         430.48
_chemical_name_common
;
1,1',1''-{[4-(3,4-Ethylenedioxythiophen-2-
yl)phenyl]methanetriyl}tris(1<i>H</i>-pyrazole)
;
_chemical_name_systematic
;
1-[bis(1<i>H</i>-imidazol-1-yl)(4-{2<i>H</i>,3<i>H</i>-
thieno[3,4-<i>b</i>][1,4]dioxin-5-yl}phenyl)methyl]-1<i>H</i>-imidazole
;
_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                95.05(3)
_cell_angle_beta                 99.20(2)
_cell_angle_gamma                112.14(3)
_cell_formula_units_Z            2
_cell_length_a                   7.2356(14)
_cell_length_b                   8.1104(16)
_cell_length_c                   18.626(4)
_cell_measurement_reflns_used    3640
_cell_measurement_temperature    153.0(10)
_cell_measurement_theta_max      30.51
_cell_measurement_theta_min      2.91
_cell_volume                     986.2(4)
_computing_cell_refinement       '<i>COLLECT</i> (Nonius, 1998)'
_computing_data_collection       '<i>COLLECT</i> (Nonius, 1998)'
_computing_data_reduction
;
DENZO and SCALEPACK (Otwinowski & Minor, 1997)
;
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and POV-RAY (Persistence of Vision, 2004)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution
;
SIR97 (Altomare <i>et al.</i>, 1999) within WinGX (Farrugia,
1999)
;
_diffrn_ambient_temperature      153.0(10)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       \w
_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  0.0254
_diffrn_reflns_av_sigmaI/netI    0.0471
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            5461
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.08
_exptl_absorpt_coefficient_mu    0.199
_exptl_absorpt_correction_T_max  0.9785
_exptl_absorpt_correction_T_min  0.9689
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(SHELXTL; Sheldrick, 2008)
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.431
_refine_diff_density_min         -0.456
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     294
_refine_ls_number_reflns         3466
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.144
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0521
_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^)+(0.0645P)^2^+1.0306P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1257
_refine_ls_wR_factor_ref         0.1481
_reflns_number_gt                2749
_reflns_number_total             3466
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5310.cif
_cod_data_source_block           I
_cod_original_cell_volume        986.2(3)
_cod_database_code               2232377
_cod_database_fobs_code          2232377