1,2,4,5-Tetrakis(2-vinylpyridyl)benzene–dichloromethane (1/2)
Holmes, Brian T.; Padgett, Clifford W.; Pennington, William T.; Acta Crystallographica Section C 59 (2003) o114–o116; doi:10.1107/S0108270103001276

data_2013152
_publ_section_title
;
 1,2,4,5-Tetrakis(2-vinylpyridyl)benzene--dichloromethane (1/2)
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o114
_journal_page_last               o116
_journal_paper_doi               10.1107/S0108270103001276
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C34 H26 N4, 2C H2 Cl2'
_chemical_formula_moiety         'C34 H26 N4, 2C H2 Cl2'
_chemical_formula_structural     'C34 H26 N4, 2C H2 Cl2'
_chemical_formula_sum            'C36 H30 Cl4 N4'
_chemical_formula_weight         660.44
_chemical_name_common
'1,2,4,5-tetrakis(2'-vinylpyridyl)benzene-dichloromethane (1:2)'
_chemical_name_systematic
' 1,2,4,5-tetrakis(2'-vinylpyridyl)benzene-dichloromethane (1:2)'
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 99.822(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.928(2)
_cell_length_b                   18.596(4)
_cell_length_c                   10.015(2)
_cell_measurement_reflns_used    8789
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.3714
_cell_measurement_theta_min      2.8250
_cell_volume                     1638.4(6)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2001)'
_computing_data_collection       'CrystalClear(Rigaku Corp., 2001)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2000)'
_computing_publication_material  'SHELXTL (Sheldrick, 2000)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2000)'
_computing_structure_solution    'SHELXTL, (Sheldrick,2000)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Mercury AFC8S'
_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  0.0864
_diffrn_reflns_av_sigmaI/netI    0.0643
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            15828
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.01
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.393
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.6757
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(REQABA; Jacobson, 1998)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rod
_exptl_crystal_F_000             684
_exptl_crystal_size_max          0.408
_exptl_crystal_size_mid          0.144
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.18
_refine_diff_density_min         -0.28
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         3339
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.1096
_refine_ls_R_factor_gt           0.0653
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0125P)^2^+1.973P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1187
_refine_ls_wR_factor_ref         0.1369
_reflns_number_gt                2172
_reflns_number_total             3339
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ga1001.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2013152
_cod_database_fobs_code          2013152