1,1,2,2-Tetrakis[2,4-dichloro-6-(diethoxymethyl)phenoxymethyl]ethene
Köysal, Yavuz; Öztürk Yildirim, Sema; Butcher, Ray J.; Düğdü, Esra; Acta Crystallographica Section E 68 (2012) o2993–o2994; doi:10.1107/S1600536812038299

data_2236123
_publ_section_title
;
 1,1,2,2-Tetrakis[2,4-dichloro-6-(diethoxymethyl)phenoxymethyl]ethene
;
_journal_coeditor_code           BT6833
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2993
_journal_page_last               o2994
_journal_paper_doi               10.1107/S1600536812038299
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C50 H60 Cl8 O12'
_chemical_formula_moiety         'C50 H60 Cl8 O12'
_chemical_formula_sum            'C50 H60 Cl8 O12'
_chemical_formula_weight         1136.58
_chemical_name_systematic
;
1,1,2,2-Tetrakis[2,4-dichloro-6-(diethoxymethyl)phenoxymethyl]ethene
;
_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                97.425(3)
_cell_angle_beta                 102.878(3)
_cell_angle_gamma                105.391(3)
_cell_formula_units_Z            1
_cell_length_a                   8.0626(3)
_cell_length_b                   12.8693(5)
_cell_length_c                   13.9968(6)
_cell_measurement_reflns_used    4477
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      29.3872
_cell_measurement_theta_min      3.0416
_cell_volume                     1337.31(10)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2011)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2011)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2011)
;
_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      123(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.825
_diffrn_measurement_device_type  'Agilent Xcalibur (Ruby, Gemini)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0198
_diffrn_reflns_av_sigmaI/netI    0.0355
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10254
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         29.45
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    0.481
_exptl_absorpt_correction_T_max  0.9671
_exptl_absorpt_correction_T_min  0.7549
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[CrysAlis RED (Agilent, 2011), based on expressions derived from
Clark & Reid (1995)]
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.446
_refine_diff_density_min         -0.386
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         6125
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0380
_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^)+(0.0366P)^2^+0.6175P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0848
_refine_ls_wR_factor_ref         0.0895
_reflns_number_gt                5231
_reflns_number_total             6125
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6833.cif
_cod_data_source_block           I
_cod_original_cell_volume        1337.29(9)
_cod_database_code               2236123
_cod_database_fobs_code          2236123