#------------------------------------------------------------------------------
#$Date: 2016-03-21 00:21:50 +0100 (lun 21 de mar de 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/20/4002038.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_4002038
loop_
_publ_author_name
'Lu, Weigang'
'Wei, Zhangwen'
'Yuan, Daqiang'
'Tian, Jian'
'Fordham, Stephen'
'Zhou, Hong-Cai'
_publ_section_title
;
 Rational Design and Synthesis of Porous Polymer Networks: Toward High
 Surface Area
;
_journal_issue                   15
_journal_name_full               'Chemistry of Materials'
_journal_page_first              4589
_journal_paper_doi               10.1021/cm501922h
_journal_volume                  26
_journal_year                    2014
_chemical_formula_moiety         'C12 H4 F6'
_chemical_formula_sum            'C12 H4 F6'
_chemical_formula_weight         262.15
_chemical_melting_point          ?
_chemical_name_systematic
; 
 ? 
;
_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'
_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                 108.793(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.044(5)
_cell_length_b                   6.284(3)
_cell_length_c                   12.147(6)
_cell_measurement_reflns_used    2482
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      28.89
_cell_measurement_theta_min      3.30
_cell_volume                     942.6(7)
_computing_cell_refinement       'SAINT+ ver. (Bruker, 2001)'
_computing_data_collection       'APEX2  (Bruker, 2008)'
_computing_data_reduction        'SAINT+ ver. (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0744
_diffrn_reflns_av_sigmaI/netI    0.0443
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5634
_diffrn_reflns_theta_full        29.41
_diffrn_reflns_theta_max         29.41
_diffrn_reflns_theta_min         3.30
_exptl_absorpt_coefficient_mu    0.191
_exptl_absorpt_correction_T_max  0.9450
_exptl_absorpt_correction_T_min  0.9107
_exptl_crystal_density_diffrn    1.847
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.424
_refine_diff_density_min         -0.223
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     82
_refine_ls_number_reflns         1247
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0336
_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)+(0.0463P)²+0.2195P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0948
_refine_ls_wR_factor_ref         0.0974
_reflns_number_gt                1050
_reflns_number_total             1247
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm501922h_si_003.cif
_cod_data_source_block           d:\ppnmon~1\lu_l5_f\work\1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_symmetry_cell_setting' value
'Monoclinic' changed to 'monoclinic' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4002035--4002039.cif.
;
_cod_original_sg_symbol_H-M      'C2/c  '
_cod_database_code               4002038
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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 0.03360(6) 0.14361(11) 0.87462(7) 0.0196(2) Uani 1 1 d .
F2 F -0.11295(6) 0.79445(12) 0.70694(6) 0.0186(2) Uani 1 1 d .
F3 F -0.22819(6) 0.48933(12) 0.99873(7) 0.0209(2) Uani 1 1 d .
C2 C -0.03609(9) 0.30610(19) 0.86457(10) 0.0140(3) Uani 1 1 d .
C3 C -0.10052(10) 0.3055(2) 0.93575(10) 0.0156(3) Uani 1 1 d .
H2 H -0.0988 0.1914 0.9876 0.019 Uiso 1 1 calc R
C4 C -0.16728(10) 0.4796(2) 0.92730(11) 0.0157(3) Uani 1 1 d .
C5 C -0.17429(10) 0.64638(19) 0.85112(11) 0.0163(3) Uani 1 1 d .
H1 H -0.2220 0.7629 0.8463 0.020 Uiso 1 1 calc R
C6 C -0.10808(10) 0.63470(19) 0.78215(10) 0.0141(3) Uani 1 1 d .
C1 C -0.03636(9) 0.46811(19) 0.78624(10) 0.0131(3) Uani 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 0.0231(4) 0.0162(4) 0.0221(4) 0.0038(3) 0.0110(3) 0.0065(3)
F2 0.0206(4) 0.0166(4) 0.0202(4) 0.0065(3) 0.0088(3) 0.0037(3)
F3 0.0213(4) 0.0257(4) 0.0212(4) -0.0009(3) 0.0145(3) -0.0011(3)
C2 0.0141(6) 0.0129(5) 0.0143(6) -0.0012(4) 0.0037(4) 0.0008(4)
C3 0.0178(6) 0.0153(6) 0.0140(6) 0.0012(4) 0.0056(5) -0.0033(5)
C4 0.0135(5) 0.0212(6) 0.0144(6) -0.0038(5) 0.0073(4) -0.0046(5)
C5 0.0142(6) 0.0173(6) 0.0181(6) -0.0011(5) 0.0063(5) 0.0014(5)
C6 0.0154(6) 0.0138(6) 0.0129(6) 0.0011(4) 0.0041(5) -0.0012(4)
C1 0.0127(6) 0.0147(6) 0.0124(6) -0.0018(4) 0.0048(4) -0.0020(4)
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
_geom_angle_site_symmetry_3
F1 C2 C3 117.95(11) .
F1 C2 C1 117.99(10) .
C3 C2 C1 124.02(11) .
C4 C3 C2 116.47(11) .
F3 C4 C5 117.99(11) .
F3 C4 C3 118.31(11) .
C5 C4 C3 123.69(12) .
C4 C5 C6 116.44(11) .
F2 C6 C5 117.97(11) .
F2 C6 C1 117.96(11) .
C5 C6 C1 124.07(11) .
C2 C1 C6 115.29(11) .
C2 C1 C1 122.86(9) 2_556
C6 C1 C1 121.83(9) 2_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
F1 C2 1.3462(14) .
F2 C6 1.3451(14) .
F3 C4 1.3535(14) .
C2 C3 1.3863(17) .
C2 C1 1.3928(17) .
C3 C4 1.3816(18) .
C4 C5 1.3814(18) .
C5 C6 1.3854(17) .
C6 C1 1.3941(17) .
C1 C1 1.488(2) 2_556
