#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/20/4002035.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_4002035
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 F6 I4'
_chemical_formula_sum            'C12 F6 I4'
_chemical_formula_weight         765.72
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.067(8)
_cell_length_b                   23.10(2)
_cell_length_c                   4.340(4)
_cell_measurement_reflns_used    4793
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.93
_cell_measurement_theta_min      2.67
_cell_volume                     808.7(13)
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0427
_diffrn_reflns_av_sigmaI/netI    0.0372
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            7338
_diffrn_reflns_theta_full        28.06
_diffrn_reflns_theta_max         28.06
_diffrn_reflns_theta_min         2.67
_exptl_absorpt_coefficient_mu    7.755
_exptl_absorpt_correction_T_max  0.1474
_exptl_absorpt_correction_T_min  0.1126
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_density_diffrn    3.144
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             676
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.807
_refine_diff_density_min         -1.116
_refine_diff_density_rms         0.246
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.161
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     88
_refine_ls_number_reflns         1954
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.161
_refine_ls_R_factor_all          0.0270
_refine_ls_R_factor_gt           0.0261
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0347P)²+0.1242P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0706
_refine_ls_wR_factor_ref         0.0712
_reflns_number_gt                1907
_reflns_number_total             1954
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm501922h_si_002.cif
_cod_data_source_block           c:\users\zw\desktop\work\1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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.

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' 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 
;
_cod_original_cell_volume        808.9(14)
_cod_original_sg_symbol_H-M      'P2(1)2(1)2 '
_cod_database_code               4002035
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z'
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
I1 I -0.46238(3) 0.876310(9) 1.69249(5) 0.02466(5) Uani 1 1 d .
I2 I 0.15217(3) 0.802118(8) 1.01890(5) 0.02390(5) Uani 1 1 d .
F1 F -0.1895(2) 0.79970(8) 1.3636(5) 0.0254(5) Uani 1 1 d .
F2 F -0.2744(2) 0.99559(8) 1.5993(5) 0.0260(5) Uani 1 1 d .
F3 F 0.2095(2) 0.93736(8) 1.0905(5) 0.0254(5) Uani 1 1 d .
C1 C -0.13913(18) 0.85411(5) 1.3557(4) 0.0172(7) Uani 1 1 d G
C2 C -0.2363(2) 0.89738(6) 1.4857(4) 0.0179(6) Uani 1 1 d G
C3 C -0.1823(2) 0.95450(6) 1.4809(5) 0.0203(7) Uani 1 1 d G
C4 C -0.0311(2) 0.96836(6) 1.3460(6) 0.0172(7) Uani 1 1 d G
C5 C 0.0660(2) 0.92510(7) 1.2160(6) 0.0182(7) Uani 1 1 d G
C6 C 0.01204(19) 0.86797(6) 1.2208(5) 0.0225(8) Uani 1 1 d G
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
I1 0.01711(8) 0.02859(10) 0.02828(10) 0.00158(9) 0.00465(8) -0.00169(9)
I2 0.02756(9) 0.01662(9) 0.02751(10) -0.00199(8) 0.00644(9) 0.00506(8)
F1 0.0254(9) 0.0123(8) 0.0385(11) -0.0028(8) 0.0040(9) -0.0060(7)
F2 0.0246(10) 0.0207(8) 0.0327(10) -0.0086(8) 0.0080(9) 0.0033(7)
F3 0.0220(8) 0.0212(8) 0.0331(10) 0.0034(8) 0.0124(8) -0.0013(7)
C1 0.0174(12) 0.0133(12) 0.0210(14) 0.0011(11) -0.0041(12) 0.0001(11)
C2 0.0173(12) 0.0220(13) 0.0143(12) -0.0015(12) 0.0011(12) -0.0053(11)
C3 0.0189(13) 0.0188(13) 0.0233(15) -0.0062(13) 0.0018(13) 0.0024(11)
C4 0.0182(12) 0.0146(13) 0.0186(14) -0.0031(11) -0.0015(13) 0.0015(12)
C5 0.0145(12) 0.0153(13) 0.0248(15) 0.0035(12) 0.0036(12) 0.0044(10)
C6 0.0252(15) 0.0213(15) 0.0210(14) 0.0007(13) 0.0082(12) 0.0015(12)
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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 C1 C2 119.99(13) .
F1 C1 C6 120.00(12) .
C2 C1 C6 120.0 .
C1 C2 C3 120.0 .
C1 C2 I1 119.93(9) .
C3 C2 I1 120.07(7) .
F2 C3 C4 119.71(15) .
F2 C3 C2 120.28(15) .
C4 C3 C2 120.0 .
C3 C4 C5 120.0 .
C3 C4 C4 120.20(19) 2_575
C5 C4 C4 119.8(2) 2_575
F3 C5 C6 119.24(14) .
F3 C5 C4 120.76(15) .
C6 C5 C4 120.0 .
C5 C6 C1 120.0 .
C5 C6 I2 121.05(9) .
C1 C6 I2 118.93(9) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I1 C2 2.090(2) .
I2 C6 2.0882(19) .
F1 C1 1.322(2) .
F2 C3 1.310(3) .
F3 C5 1.310(3) .
C1 C2 1.3900 .
C1 C6 1.3900 .
C2 C3 1.3900 .
C3 C4 1.3900 .
C4 C5 1.3900 .
C4 C4 1.546(3) 2_575
C5 C6 1.3900 .
