#------------------------------------------------------------------------------
#$Date: 2017-12-11 01:28:22 +0200 (Mon, 11 Dec 2017) $
#$Revision: 204147 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/95/7109545.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_7109545
loop_
_publ_author_name
'Teng-Hao Chen'
'Ilya Popov'
'Oussama Zenasni'
'Olafs Daugulis'
'Ognjen S. Miljanic'
_publ_section_title
;
 Superhydrophobic perfluorinated metal-organic frameworks
;
_journal_name_full               Chem.Commun.
_journal_page_first              6846
_journal_paper_doi               10.1039/c3cc41564c
_journal_volume                  49
_journal_year                    2013
_chemical_formula_sum            'C14 H2 Cu F8 N8 O'
_chemical_formula_weight         513.78
_chemical_name_common            CTHMOF342
_chemical_name_systematic
;
uhouston05
;
_space_group.centring_type       C
_space_group_IT_number           12
_space_group.IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 115.357(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.8991(10)
_cell_length_b                   31.5712(18)
_cell_length_c                   13.8721(8)
_cell_measurement_reflns_used    9971
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.32
_cell_measurement_theta_min      2.40
_cell_volume                     6292.3(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  WinGX
_computing_structure_refinement  SHELXL-97
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'QUAZAR multilayer mirrors'
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0693
_diffrn_reflns_av_sigmaI/netI    0.0576
_diffrn_refln_scan_rate          20
_diffrn_refln_scan_width         1.0
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            37915
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.43
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    0.756
_exptl_absorpt_correction_T_max  0.9704
_exptl_absorpt_correction_T_min  0.9148
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.085
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2008
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_platon_squeeze_details
;
;
_refine_diff_density_max         1.809
_refine_diff_density_min         -0.897
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     303
_refine_ls_number_reflns         5907
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0896
_refine_ls_R_factor_gt           0.0753
_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)+(0.1509P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2272
_refine_ls_wR_factor_ref         0.2346
_reflns_number_gt                4454
_reflns_number_total             5907
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc41564c.txt
_cod_data_source_block           uhouston05
_cod_depositor_comments
;
The following automatic conversions were performed:

'_space_group.centring_type' value 'C-centered' was replaced with the
value 'C' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5642 2017-10-24 12:04:52Z antanas 
;
_cod_original_cell_volume        6292.3(6)
_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               7109545
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'
'-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
C1 C 0.3618(3) 0.09995(13) 0.3154(3) 0.0250(10) Uani 1 1 d .
C2 C 0.3168(4) 0.14201(15) 0.2920(4) 0.0398(13) Uani 1 1 d .
C3 C 0.2518(4) 0.15358(16) 0.3278(4) 0.0396(12) Uani 1 1 d .
C4 C 0.2093(4) 0.19291(15) 0.3049(4) 0.0463(14) Uani 1 1 d .
C5 C 0.2348(5) 0.22229(19) 0.2475(5) 0.0639(19) Uani 1 1 d .
C6 C 0.2943(8) 0.2104(2) 0.2131(7) 0.103(4) Uani 1 1 d .
C7 C 0.3401(7) 0.1721(2) 0.2355(7) 0.095(3) Uani 1 1 d .
C8 C 0.6044(3) 0.10359(14) 0.1809(3) 0.0303(11) Uani 1 1 d .
C9 C 0.6340(4) 0.14745(14) 0.1978(4) 0.0405(13) Uani 1 1 d .
C10 C 0.6742(4) 0.16647(16) 0.2983(4) 0.0410(13) Uani 1 1 d .
C11 C 0.7007(4) 0.20751(19) 0.3137(4) 0.0511(15) Uani 1 1 d .
C12 C 0.6954(5) 0.23386(17) 0.2303(5) 0.0608(19) Uani 1 1 d .
C13 C 0.6557(6) 0.21560(19) 0.1313(5) 0.078(2) Uani 1 1 d .
C14 C 0.6267(6) 0.17412(19) 0.1153(5) 0.075(2) Uani 1 1 d .
N1 N 0.4321(3) 0.04569(11) 0.3935(3) 0.0233(8) Uani 1 1 d .
N2 N 0.4237(3) 0.04440(10) 0.2945(3) 0.0222(8) Uani 1 1 d .
N3 N 0.3809(3) 0.07808(10) 0.2426(3) 0.0281(9) Uani 1 1 d .
N4 N 0.3932(3) 0.08020(11) 0.4089(3) 0.0294(9) Uani 1 1 d .
N5 N 0.5469(2) 0.04567(10) 0.1990(3) 0.0198(8) Uani 1 1 d .
N6 N 0.5572(3) 0.04540(10) 0.1101(3) 0.0229(8) Uani 1 1 d .
N7 N 0.5929(3) 0.08075(11) 0.0954(3) 0.0319(9) Uani 1 1 d .
N8 N 0.5776(3) 0.08241(11) 0.2470(3) 0.0287(9) Uani 1 1 d .
O1 O 0.6041(3) 0.0000 0.4227(3) 0.0226(9) Uani 1 2 d SD
O2 O 0.3790(3) 0.0000 0.0620(3) 0.0227(9) Uani 1 2 d SD
F1 F 0.2232(2) 0.12615(9) 0.3797(3) 0.0551(9) Uani 1 1 d .
F2 F 0.1441(2) 0.20198(9) 0.3391(3) 0.0568(9) Uani 1 1 d .
F3 F 0.3290(6) 0.23929(13) 0.1615(6) 0.177(4) Uani 1 1 d .
F4 F 0.4033(5) 0.16262(12) 0.1988(5) 0.135(3) Uani 1 1 d .
F5 F 0.6848(2) 0.14305(8) 0.3847(2) 0.0491(8) Uani 1 1 d .
F6 F 0.7420(3) 0.22212(10) 0.4151(2) 0.0586(9) Uani 1 1 d .
F7 F 0.6466(6) 0.23904(13) 0.0485(3) 0.167(3) Uani 1 1 d .
F8 F 0.5954(4) 0.15877(11) 0.0175(3) 0.115(2) Uani 1 1 d .
Cu1 Cu 0.5000 0.0000 0.5000 0.0165(3) Uani 1 4 d S
Cu2 Cu 0.48423(5) 0.0000 0.24330(5) 0.0186(2) Uani 1 2 d S
Cu3 Cu 0.5000 0.0000 0.0000 0.0192(3) Uani 1 4 d S
H1 H 0.6395(8) -0.02208(8) 0.436(3) 0.023 Uiso 1 1 d D
H2 H 0.3469(12) 0.02215(8) 0.035(3) 0.023 Uiso 1 1 d D
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
Cu Cu 0.3201 1.2651 '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_1
_geom_angle_site_symmetry_3
N4 C1 N3 112.1(4) . .
N4 C1 C2 125.5(4) . .
N3 C1 C2 122.3(4) . .
C3 C2 C7 116.7(4) . .
C3 C2 C1 121.8(4) . .
C7 C2 C1 121.5(5) . .
F1 C3 C2 120.6(4) . .
F1 C3 C4 117.6(4) . .
C2 C3 C4 121.6(5) . .
F2 C4 C3 119.0(5) . .
F2 C4 C5 121.2(4) . .
C3 C4 C5 119.8(5) . .
C6 C5 C4 117.4(5) . .
C6 C5 C12 122.4(6) . 8_455
C4 C5 C12 120.2(5) . 8_455
C5 C6 C7 125.1(6) . .
C5 C6 F3 120.8(6) . .
C7 C6 F3 113.5(7) . .
F4 C7 C2 119.3(5) . .
F4 C7 C6 121.3(6) . .
C2 C7 C6 119.2(6) . .
N7 C8 N8 112.1(4) . .
N7 C8 C9 125.0(4) . .
N8 C8 C9 122.7(4) . .
C14 C9 C10 113.8(4) . .
C14 C9 C8 122.7(4) . .
C10 C9 C8 123.4(4) . .
C11 C10 F5 118.1(4) . .
C11 C10 C9 123.3(5) . .
F5 C10 C9 118.6(4) . .
C10 C11 F6 118.1(5) . .
C10 C11 C12 122.4(5) . .
F6 C11 C12 119.2(5) . .
C13 C12 C11 114.7(5) . .
C13 C12 C5 122.1(5) . 8
C11 C12 C5 123.1(5) . 8
F7 C13 C12 117.9(5) . .
F7 C13 C14 119.3(5) . .
C12 C13 C14 122.8(5) . .
F8 C14 C13 118.0(5) . .
F8 C14 C9 119.1(4) . .
C13 C14 C9 122.8(5) . .
N4 N1 N2 110.5(3) . .
N4 N1 Cu1 128.0(3) . .
N2 N1 Cu1 121.6(3) . .
N3 N2 N1 110.3(3) . .
N3 N2 Cu2 126.5(3) . .
N1 N2 Cu2 122.8(3) . .
N2 N3 C1 103.5(3) . .
N1 N4 C1 103.7(3) . .
N6 N5 N8 108.2(3) . .
N6 N5 Cu2 124.4(2) . .
N8 N5 Cu2 127.2(3) . .
N7 N6 N5 112.2(3) . .
N7 N6 Cu3 125.3(3) . .
N5 N6 Cu3 121.4(3) . .
N6 N7 C8 103.2(3) . .
N5 N8 C8 104.4(3) . .
Cu1 O1 Cu2 94.14(15) . .
Cu1 O1 H1 115(2) . .
Cu2 O1 H1 112(2) . .
Cu2 O2 Cu3 94.02(14) . .
Cu2 O2 H2 119.5(18) . .
Cu3 O2 H2 105(3) . .
N1 Cu1 N1 180.00(13) 6 2_656
N1 Cu1 N1 91.36(19) 6 .
N1 Cu1 N1 88.64(19) 2_656 .
N1 Cu1 N1 88.64(19) 6 5_656
N1 Cu1 N1 91.36(19) 2_656 5_656
N1 Cu1 N1 180.00(13) . 5_656
N1 Cu1 O1 85.73(13) 6 .
N1 Cu1 O1 94.27(13) 2_656 .
N1 Cu1 O1 85.73(13) . .
N1 Cu1 O1 94.27(13) 5_656 .
N1 Cu1 O1 94.27(13) 6 5_656
N1 Cu1 O1 85.73(13) 2_656 5_656
N1 Cu1 O1 94.27(13) . 5_656
N1 Cu1 O1 85.73(13) 5_656 5_656
O1 Cu1 O1 180.0 . 5_656
N5 Cu2 N5 92.64(18) . 6
N5 Cu2 N2 177.24(12) . 6
N5 Cu2 N2 89.00(14) 6 6
N5 Cu2 N2 89.00(14) . .
N5 Cu2 N2 177.24(12) 6 .
N2 Cu2 N2 89.27(19) 6 .
N5 Cu2 O2 83.73(12) . .
N5 Cu2 O2 83.73(12) 6 .
N2 Cu2 O2 98.65(12) 6 .
N2 Cu2 O2 98.65(12) . .
N5 Cu2 O1 92.28(12) . .
N5 Cu2 O1 92.28(12) 6 .
N2 Cu2 O1 85.44(12) 6 .
N2 Cu2 O1 85.44(12) . .
O2 Cu2 O1 174.21(13) . .
N6 Cu3 N6 180.0(2) . 5_655
N6 Cu3 N6 91.20(19) . 6
N6 Cu3 N6 88.80(19) 5_655 6
N6 Cu3 N6 88.80(19) . 2_655
N6 Cu3 N6 91.20(19) 5_655 2_655
N6 Cu3 N6 180.0(4) 6 2_655
N6 Cu3 O2 84.28(12) . .
N6 Cu3 O2 95.72(12) 5_655 .
N6 Cu3 O2 84.28(12) 6 .
N6 Cu3 O2 95.72(12) 2_655 .
N6 Cu3 O2 95.72(12) . 5_655
N6 Cu3 O2 84.28(12) 5_655 5_655
N6 Cu3 O2 95.72(12) 6 5_655
N6 Cu3 O2 84.28(12) 2_655 5_655
O2 Cu3 O2 180.00(14) . 5_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N4 1.329(5) .
C1 N3 1.361(5) .
C1 C2 1.476(6) .
C2 C3 1.375(7) .
C2 C7 1.379(8) .
C3 F1 1.325(6) .
C3 C4 1.384(7) .
C4 F2 1.343(6) .
C4 C5 1.391(8) .
C5 C6 1.284(10) .
C5 C12 1.496(8) 8_455
C6 C7 1.379(9) .
C6 F3 1.409(8) .
C7 F4 1.340(7) .
C8 N7 1.332(6) .
C8 N8 1.344(5) .
C8 C9 1.449(6) .
C9 C14 1.386(7) .
C9 C10 1.396(7) .
C10 C11 1.351(7) .
C10 F5 1.357(5) .
C11 F6 1.353(6) .
C11 C12 1.398(8) .
C12 C13 1.369(8) .
C12 C5 1.496(8) 8
C13 F7 1.321(7) .
C13 C14 1.374(8) .
C14 F8 1.320(6) .
N1 N4 1.315(5) .
N1 N2 1.321(5) .
N1 Cu1 2.016(3) .
N2 N3 1.301(5) .
N2 Cu2 1.995(3) .
N5 N6 1.312(4) .
N5 N8 1.323(5) .
N5 Cu2 1.994(3) .
N6 N7 1.306(5) .
N6 Cu3 2.006(3) .
O1 Cu1 2.326(4) .
O1 Cu2 2.400(4) .
O1 H1 0.865(5) .
O2 Cu2 2.350(4) .
O2 Cu3 2.421(4) .
O2 H2 0.853(5) .
Cu1 N1 2.016(3) 6
Cu1 N1 2.016(3) 2_656
Cu1 N1 2.016(3) 5_656
Cu1 O1 2.326(4) 5_656
Cu2 N5 1.994(3) 6
Cu2 N2 1.995(3) 6
Cu3 N6 2.006(3) 5_655
Cu3 N6 2.006(3) 6
Cu3 N6 2.006(3) 2_655
Cu3 O2 2.421(4) 5_655
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 -0.024 1699 655 'unk diff solvent'
2 0.500 0.500 -0.039 1699 655 'unk diff solvent'
