(2<i>E</i>,6<i>E</i>)-2,6-Bis(2-fluoro-5-methoxybenzylidene)cyclohexan-1-one
Chen, Linfeng; Zhang, Li; Wang, Zhe; Wu, Yunjie; Liang, Guang; Acta Crystallographica Section E 66 (2010) o3309–; doi:10.1107/S1600536810048610

data_2228483
_publ_section_title
;
 (2<i>E</i>,6<i>E</i>)-2,6-Bis(2-fluoro-5-methoxybenzylidene)cyclohexan-1-one
;
_journal_coeditor_code           NG5065
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3309
_journal_paper_doi               10.1107/S1600536810048610
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C22 H20 F2 O3'
_chemical_formula_moiety         'C22 H20 F2 O3'
_chemical_formula_sum            'C22 H20 F2 O3'
_chemical_formula_weight         370.38
_chemical_name_systematic
;
(2<i>E</i>,6<i>E</i>)-2,6-Bis(2-fluoro-5-methoxybenzylidene)cyclohexan-1-one
;
_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                90.195(2)
_cell_angle_beta                 100.568(2)
_cell_angle_gamma                92.934(2)
_cell_formula_units_Z            4
_cell_length_a                   9.2334(10)
_cell_length_b                   9.7601(11)
_cell_length_c                   21.433(2)
_cell_measurement_reflns_used    3025
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      23.13
_cell_measurement_theta_min      2.31
_cell_volume                     1896.1(3)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_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      273(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.1013
_diffrn_reflns_av_sigmaI/netI    0.0851
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10069
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.93
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.098
_exptl_absorpt_correction_T_max  0.9902
_exptl_absorpt_correction_T_min  0.9902
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.256
_refine_diff_density_min         -0.270
_refine_ls_extinction_coef       0.0102(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     492
_refine_ls_number_reflns         6634
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0905
_refine_ls_R_factor_gt           0.0567
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0550P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1308
_refine_ls_wR_factor_ref         0.1470
_reflns_number_gt                3949
_reflns_number_total             6634
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng5065.cif
_cod_data_source_block           I
_cod_original_cell_volume        1896.1(4)
_cod_database_code               2228483
_cod_database_fobs_code          2228483