#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:12:59 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179656 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/09/4510944.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4510944
loop_
_publ_author_name
'Merz, Klaus'
'Evers, Mathies V.'
'Uhl, Felix'
'Zubatyuk, Roman I.'
'Shishkin, Oleg V.'
_publ_section_title
;
 Role of CHF2- and CF3-Substituents on Molecular Arrangement in the Solid
 State: Experimental and Theoretical Crystal Structure Analysis of
 CH3/CHF2/CF3-Substituted Benzene
;
_journal_issue                   6
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3124
_journal_paper_doi               10.1021/cg500413j
_journal_volume                  14
_journal_year                    2014
_chemical_formula_sum            'C7 H6 F2'
_chemical_formula_weight         128.12
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.18(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.8540(12)
_cell_length_b                   7.9654(16)
_cell_length_c                   13.198(3)
_cell_measurement_temperature    208(2)
_cell_volume                     605.7(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      208(2)
_diffrn_measured_fraction_theta_full 0.816
_diffrn_measured_fraction_theta_max 0.816
_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  0.0885
_diffrn_reflns_av_sigmaI/netI    0.0792
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       2
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            1640
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    0.124
_exptl_absorpt_correction_T_max  0.9757
_exptl_absorpt_correction_T_min  0.9638
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             264
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.233
_refine_diff_density_min         -0.246
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       0.08(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     87
_refine_ls_number_reflns         869
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0776
_refine_ls_R_factor_gt           0.0661
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1059P)²+0.1076P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1553
_refine_ls_wR_factor_ref         0.1687
_reflns_number_gt                716
_reflns_number_total             869
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            CHF2-C6H5.cif
_cod_data_source_block           samplexx
_cod_depositor_comments
'Adding full bibliography for 4510943--4510944.cif.'
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4510944
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
F1 F 0.2178(3) 0.0849(2) 0.92929(12) 0.0783(8) Uani 1 1 d .
C6 C 0.6096(4) 0.0794(3) 0.81850(17) 0.0456(8) Uani 1 1 d .
H6A H 0.6693 0.0498 0.8870 0.055 Uiso 1 1 calc R
C1 C 0.4050(4) 0.1648(2) 0.79559(16) 0.0410(7) Uani 1 1 d .
C2 C 0.3176(5) 0.2063(3) 0.69579(19) 0.0502(8) Uani 1 1 d .
H2A H 0.1752 0.2634 0.6797 0.060 Uiso 1 1 calc R
C4 C 0.6419(5) 0.0800(3) 0.64320(19) 0.0569(8) Uani 1 1 d .
H4A H 0.7246 0.0512 0.5908 0.068 Uiso 1 1 calc R
F2 F 0.4161(4) 0.3138(3) 0.94622(14) 0.0947(9) Uani 1 1 d .
C5 C 0.7270(5) 0.0372(3) 0.74196(19) 0.0533(8) Uani 1 1 d .
H5A H 0.8678 -0.0219 0.7577 0.064 Uiso 1 1 calc R
C3 C 0.4376(6) 0.1645(3) 0.61933(18) 0.0583(9) Uani 1 1 d .
H3A H 0.3791 0.1941 0.5507 0.070 Uiso 1 1 calc R
C7 C 0.2781(5) 0.2178(3) 0.8769(2) 0.0565(8) Uani 1 1 d .
H7 H 0.134(5) 0.288(3) 0.854(2) 0.055(7) Uiso 1 1 d .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
F1 0.0910(17) 0.0887(13) 0.0638(11) 0.0057(8) 0.0376(9) -0.0049(9)
C6 0.0473(19) 0.0418(11) 0.0458(12) 0.0052(8) 0.0026(10) 0.0001(10)
C1 0.0433(18) 0.0324(11) 0.0475(12) -0.0019(8) 0.0086(10) -0.0057(9)
C2 0.049(2) 0.0396(12) 0.0583(14) 0.0022(9) -0.0012(11) 0.0009(10)
C4 0.068(2) 0.0531(14) 0.0545(14) -0.0098(10) 0.0241(12) -0.0087(13)
F2 0.0888(17) 0.1130(16) 0.0872(13) -0.0583(11) 0.0286(10) -0.0185(11)
C5 0.0473(19) 0.0480(14) 0.0662(15) -0.0058(11) 0.0146(11) 0.0011(11)
C3 0.078(2) 0.0536(14) 0.0411(12) 0.0013(10) 0.0060(11) -0.0084(13)
C7 0.056(2) 0.0582(15) 0.0570(15) -0.0085(11) 0.0142(12) 0.0009(13)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C5 C6 C1 119.8(2)
C5 C6 H6A 120.1
C1 C6 H6A 120.1
C6 C1 C2 119.9(2)
C6 C1 C7 121.2(2)
C2 C1 C7 118.8(2)
C1 C2 C3 119.9(2)
C1 C2 H2A 120.1
C3 C2 H2A 120.1
C5 C4 C3 120.4(2)
C5 C4 H4A 119.8
C3 C4 H4A 119.8
C4 C5 C6 120.3(3)
C4 C5 H5A 119.9
C6 C5 H5A 119.9
C4 C3 C2 119.6(2)
C4 C3 H3A 120.2
C2 C3 H3A 120.2
F1 C7 F2 106.2(2)
F1 C7 C1 111.2(2)
F2 C7 C1 109.8(2)
F1 C7 H7 108.0(16)
F2 C7 H7 105.1(15)
C1 C7 H7 116.0(16)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
F1 C7 1.345(3)
C6 C5 1.361(4)
C6 C1 1.364(3)
C6 H6A 0.9400
C1 C2 1.367(3)
C1 C7 1.471(4)
C2 C3 1.369(4)
C2 H2A 0.9400
C4 C5 1.354(4)
C4 C3 1.360(4)
C4 H4A 0.9400
F2 C7 1.346(3)
C5 H5A 0.9400
C3 H3A 0.9400
C7 H7 1.01(3)
