Synthesis and crystal engineering of fluorinated stilbenes
Mariaca, Raúl; Behrnd, Norwid-Rasmus; Eggli, Patrick; Stoeckli-Evans, Helen; Hulliger, Jürg; CrystEngComm 8 (2006) 222–; doi:10.1039/b517032j

data_7203237
_publ_section_title
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 Synthesis and crystal engineering of fluorinated stilbenes
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_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              222
_journal_paper_doi               10.1039/b517032j
_journal_volume                  8
_journal_year                    2006
_chemical_formula_moiety         'C15 H6 Br F4 N'
_chemical_formula_sum            'C15 H6 Br F4 N'
_chemical_formula_weight         356.12
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.004(11)
_cell_angle_beta                 95.029(11)
_cell_angle_gamma                107.029(10)
_cell_formula_units_Z            2
_cell_length_a                   7.8616(10)
_cell_length_b                   8.3583(11)
_cell_length_c                   10.1162(14)
_cell_measurement_reflns_used    8974
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      29.60
_cell_measurement_theta_min      2.03
_cell_volume                     632.49(15)
_computing_cell_refinement       'X-Area V2.1'
_computing_data_collection       'X-Area V2.1 (STOE, 2003)'
_computing_data_reduction        'X-RED32 V1.05 (STOE, 2003)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.711
_diffrn_measured_fraction_theta_max 0.711
_diffrn_measurement_device_type  'STOE IPDS-2'
_diffrn_measurement_method       'rotation method'
_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  0.0629
_diffrn_reflns_av_sigmaI/netI    0.0427
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6228
_diffrn_reflns_theta_full        29.63
_diffrn_reflns_theta_max         29.63
_diffrn_reflns_theta_min         2.02
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.289
_exptl_absorpt_correction_T_max  0.477
_exptl_absorpt_correction_T_min  0.052
_exptl_absorpt_correction_type   empircal
_exptl_absorpt_process_details
'refined from \DF (DELABS in PLATON; Spek, 2003'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.870
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             348
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.574
_refine_diff_density_min         -1.294
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         2534
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0512
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0761P)^2^+0.7950P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1343
_refine_ls_wR_factor_ref         0.1379
_reflns_number_gt                2299
_reflns_number_total             2534
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            b517032j.txt
_cod_data_source_block           CH4F4B
_cod_depositor_comments
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The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
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_cod_database_code               7203237