1,1,1,3,3,3-Hexafluoro-2-(4-nitrophenyl)-<i>N</i>-phenylisopropylamine
Pavkovic, Stephen F.; Nelson, Derek W.; Owens, James R.; Acta Crystallographica Section E 57 (2001) o941–o942; doi:10.1107/S1600536801014763

data_2200737
_publ_section_title
;
 1,1,1,3,3,3-Hexafluoro-2-(4-nitrophenyl)-<i>N</i>-phenylisopropylamine
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o941
_journal_page_last               o942
_journal_paper_doi               10.1107/S1600536801014763
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C15 H10 F6 N2 O2'
_chemical_formula_moiety         'C15 H10 F6 N2 O2'
_chemical_formula_sum            'C15 H10 F6 N2 O2'
_chemical_formula_weight         364.25
_chemical_melting_point          181.0(10)
_chemical_name_systematic
;
1,1,1,3,3,3-Hexafluoro-2-(4-nitrophenyl)-N-phenylisopropylamine
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 104.900(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.903(3)
_cell_length_b                   10.182(2)
_cell_length_c                   17.971(3)
_cell_measurement_reflns_used    13
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      10
_cell_volume                     2988.9(9)
_computing_cell_refinement       'CELL (Brown, 1985)'
_computing_data_collection
'XSTAL (Brown, 1985), a modification of Picker FACS-I software (Picker, 1967)'
_computing_data_reduction        'MINCON (Brown, 1985)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      20(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Picker four-circle'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  none
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71070
_diffrn_reflns_av_R_equivalents  .0562
_diffrn_reflns_av_sigmaI/netI    .1351
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            7110
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.35
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 150
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    .158
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_density_meas      'more dense than CCl~4~'
_exptl_crystal_density_method    flotation
_exptl_crystal_description       'cut fragment'
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .35
_exptl_crystal_size_min          .25
_refine_diff_density_max         .505
_refine_diff_density_min         -.255
_refine_ls_extinction_coef       .0018(3)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   .983
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     143
_refine_ls_number_reflns         3603
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .983
_refine_ls_R_factor_all          .1632
_refine_ls_R_factor_gt           .0586
_refine_ls_shift/su_max          .010
_refine_ls_shift/su_mean         .002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
calc w = [exp{1.30(sin\q/\l)^2^}]/[\s^2^(Fo^2^)+(0.0559P)^2^]
where P = 0.33Fo^2^ + 0.67Fc^2^
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1734
_reflns_number_gt                1373
_reflns_number_total             3603
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om6049.cif
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:

'_chemical_melting_point' value '180-182' was changed to '181.0(10)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '180-182' was changed to '181.0(10)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2989.1(9)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2200737
_cod_database_fobs_code          2200737