#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/78/4507874.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_4507874
loop_
_publ_author_name
'Xiong, Shunshun'
'He, Yabing'
'Krishna, Rajamani'
'Chen, Banglin'
'Wang, Zhiyong'
_publ_section_title
;
 Metal--Organic Framework with Functional Amide Groups for Highly
 Selective Gas Separation
;
_journal_issue                   6
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2670
_journal_paper_doi               10.1021/cg4004438
_journal_volume                  13
_journal_year                    2013
_chemical_formula_sum            'C24 H18 Cu F6 N4 O4 Si'
_chemical_formula_weight         632.06
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           130
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a 2ac'
_symmetry_space_group_name_H-M   'P 4/n c c :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.2679(3)
_cell_length_b                   18.2679(3)
_cell_length_c                   15.9522(5)
_cell_measurement_temperature    180(2)
_cell_volume                     5323.5(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_av_sigmaI/netI    0.0265
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8660
_diffrn_reflns_theta_full        66.42
_diffrn_reflns_theta_max         66.42
_diffrn_reflns_theta_min         4.84
_exptl_absorpt_coefficient_mu    1.165
_exptl_absorpt_correction_T_max  0.7140
_exptl_absorpt_correction_T_min  0.6791
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    0.789
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1276
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.31
_platon_squeeze_details
;
;
_refine_diff_density_max         0.739
_refine_diff_density_min         -0.714
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     107
_refine_ls_number_reflns         2300
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.132
_refine_ls_R_factor_all          0.0943
_refine_ls_R_factor_gt           0.0812
_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)+(0.0989P)²+7.8041P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2189
_refine_ls_wR_factor_ref         0.2280
_reflns_number_gt                1664
_reflns_number_total             2300
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg4004438_si_002.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.3.1 from 2005-06-27.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P 4/n c c'
_cod_original_formula_sum        'C24 H18 Cu1 F6 N4 O4 Si1'
_cod_database_code               4507874
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'x+1/2, -y, -z+1/2'
'-x, y+1/2, -z+1/2'
'-y, -x, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'y, -x+1/2, z'
'-y+1/2, x, z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'-x-1/2, y, z-1/2'
'x, -y-1/2, z-1/2'
'y, x, z-1/2'
'-y-1/2, -x-1/2, z-1/2'
'-y, x-1/2, -z'
'y-1/2, -x, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.2500 0.2500 0.69252(6) 0.0372(4) Uani 1 4 d S . .
Si1 Si 0.2500 0.2500 0.44546(13) 0.0478(6) Uani 1 4 d SU . .
F2 F 0.2500 0.2500 0.5518(3) 0.0544(12) Uani 1 4 d S A .
F1 F 0.2500 0.2500 0.8398(3) 0.0569(12) Uani 1 4 d S . .
N1 N 0.31048(19) 0.34192(19) 0.69538(19) 0.0466(8) Uani 1 1 d . B .
C4 C 0.3492(3) 0.4496(3) 0.7672(4) 0.0733(14) Uani 1 1 d . B .
H4 H 0.3427 0.4816 0.8119 0.088 Uiso 1 1 calc R . .
C3 C 0.4019(3) 0.4616(3) 0.7104(4) 0.0806(17) Uani 1 1 d . . .
C5 C 0.3046(2) 0.3889(2) 0.7585(3) 0.0558(10) Uani 1 1 d . . .
H5 H 0.2687 0.3806 0.7987 0.067 Uiso 1 1 calc R B .
C1 C 0.3602(2) 0.3566(2) 0.6369(3) 0.0568(11) Uani 1 1 d . . .
H1 H 0.3636 0.3258 0.5906 0.068 Uiso 1 1 calc R B .
C2 C 0.4066(3) 0.4151(3) 0.6419(4) 0.0748(15) Uani 1 1 d . B .
H2 H 0.4409 0.4235 0.5999 0.090 Uiso 1 1 calc R . .
F3' F 0.2388(4) 0.1585(4) 0.4479(3) 0.0700(11) Uani 0.442(5) 1 d PU A 2
F3 F 0.1772(3) 0.1946(3) 0.4448(3) 0.0700(11) Uani 0.558(5) 1 d P A 1
C6 C 0.4535(3) 0.5233(3) 0.7134(5) 0.101(2) Uani 0.50 1 d PDU B 2
O1 O 0.4642(6) 0.5599(6) 0.6297(5) 0.123(4) Uani 0.50 1 d PDU B 2
N2 C 0.4535(3) 0.5233(3) 0.7134(5) 0.101(2) Uani 0.50 1 d PU B 1
H2A H 0.4695 0.5455 0.6642 0.122 Uiso 0.50 1 calc PR B 1
O2 O 0.5336(6) 0.5345(6) 0.5795(6) 0.121(4) Uani 0.50 1 d PU C 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
N1 Cu1 N1 177.40(18) 7 8
N1 Cu1 N1 89.970(5) 7 2
N1 Cu1 N1 89.969(5) 8 2
N1 Cu1 N1 89.971(5) 7 .
N1 Cu1 N1 89.972(5) 8 .
N1 Cu1 N1 177.40(18) 2 .
N1 Cu1 F2 91.30(9) 7 .
N1 Cu1 F2 91.30(9) 8 .
N1 Cu1 F2 91.30(9) 2 .
N1 Cu1 F2 91.30(9) . .
N1 Cu1 F1 88.70(9) 7 .
N1 Cu1 F1 88.70(9) 8 .
N1 Cu1 F1 88.70(9) 2 .
N1 Cu1 F1 88.70(9) . .
F2 Cu1 F1 180.000(1) . .
F3 Si1 F3 179.3(3) 2 .
F3 Si1 F3 89.999(2) 2 7
F3 Si1 F3 89.995(2) . 7
F3 Si1 F3 89.999(2) 2 8
F3 Si1 F3 89.998(2) . 8
F3 Si1 F3 179.3(3) 7 8
F3 Si1 F3' 45.8(2) 2 2
F3 Si1 F3' 134.2(2) . 2
F3 Si1 F3' 44.3(2) 7 2
F3 Si1 F3' 135.8(2) 8 2
F3 Si1 F3' 44.3(2) 2 8
F3 Si1 F3' 135.8(2) . 8
F3 Si1 F3' 134.2(2) 7 8
F3 Si1 F3' 45.8(2) 8 8
F3' Si1 F3' 89.972(10) 2 8
F3 Si1 F3' 135.8(2) 2 7
F3 Si1 F3' 44.3(2) . 7
F3 Si1 F3' 45.8(2) 7 7
F3 Si1 F3' 134.2(2) 8 7
F3' Si1 F3' 89.971(9) 2 7
F3' Si1 F3' 177.4(4) 8 7
F3 Si1 F3' 134.2(2) 2 .
F3 Si1 F3' 45.8(2) . .
F3 Si1 F3' 135.8(2) 7 .
F3 Si1 F3' 44.3(2) 8 .
F3' Si1 F3' 177.4(4) 2 .
F3' Si1 F3' 89.971(9) 8 .
F3' Si1 F3' 89.969(10) 7 .
F3 Si1 F1 89.65(15) 2 11_655
F3 Si1 F1 89.65(15) . 11_655
F3 Si1 F1 89.65(15) 7 11_655
F3 Si1 F1 89.65(15) 8 11_655
F3' Si1 F1 91.3(2) 2 11_655
F3' Si1 F1 91.3(2) 8 11_655
F3' Si1 F1 91.3(2) 7 11_655
F3' Si1 F1 91.3(2) . 11_655
F3 Si1 F2 90.35(15) 2 .
F3 Si1 F2 90.35(15) . .
F3 Si1 F2 90.35(15) 7 .
F3 Si1 F2 90.35(15) 8 .
F3' Si1 F2 88.7(2) 2 .
F3' Si1 F2 88.7(2) 8 .
F3' Si1 F2 88.7(2) 7 .
F3' Si1 F2 88.7(2) . .
F1 Si1 F2 179.998(1) 11_655 .
Si1 F2 Cu1 180.0 . .
Si1 F1 Cu1 180.0 11_656 .
C5 N1 C1 117.2(4) . .
C5 N1 Cu1 120.8(3) . .
C1 N1 Cu1 121.9(3) . .
C3 C4 C5 119.0(5) . .
C3 C4 H4 120.5 . .
C5 C4 H4 120.5 . .
C4 C3 C2 118.5(5) . .
C4 C3 C6 124.3(6) . .
C2 C3 C6 117.1(6) . .
N1 C5 C4 123.2(4) . .
N1 C5 H5 118.4 . .
C4 C5 H5 118.4 . .
N1 C1 C2 122.7(4) . .
N1 C1 H1 118.6 . .
C2 C1 H1 118.6 . .
C1 C2 C3 119.2(5) . .
C1 C2 H2 120.4 . .
C3 C2 H2 120.4 . .
C6 C6 C3 118.9(9) 5_666 .
C6 C6 O1 127.1(7) 5_666 .
C3 C6 O1 113.3(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N1 2.011(3) 7
Cu1 N1 2.011(3) 8
Cu1 N1 2.011(3) 2
Cu1 N1 2.011(3) .
Cu1 F2 2.246(4) .
Cu1 F1 2.350(5) .
Si1 F3 1.672(5) 2
Si1 F3 1.672(5) .
Si1 F3 1.672(5) 7
Si1 F3 1.672(5) 8
Si1 F3' 1.685(7) 2
Si1 F3' 1.685(7) 8
Si1 F3' 1.685(7) 7
Si1 F3' 1.685(7) .
Si1 F1 1.685(5) 11_655
Si1 F2 1.696(5) .
F1 Si1 1.685(5) 11_656
N1 C5 1.327(5) .
N1 C1 1.330(5) .
C4 C3 1.341(8) .
C4 C5 1.383(6) .
C4 H4 0.9300 .
C3 C2 1.387(8) .
C3 C6 1.470(7) .
C5 H5 0.9300 .
C1 C2 1.365(7) .
C1 H1 0.9300 .
C2 H2 0.9300 .
C6 C6 1.313(13) 5_666
C6 O1 1.505(9) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
F3 Si1 F2 Cu1 71(100) 2 .
F3 Si1 F2 Cu1 -109(100) . .
F3 Si1 F2 Cu1 -19(100) 7 .
F3 Si1 F2 Cu1 161(100) 8 .
F3' Si1 F2 Cu1 25(100) 2 .
F3' Si1 F2 Cu1 115(100) 8 .
F3' Si1 F2 Cu1 -65(100) 7 .
F3' Si1 F2 Cu1 -155(100) . .
F1 Si1 F2 Cu1 64(100) 11_655 .
N1 Cu1 F2 Si1 -141(100) 7 .
N1 Cu1 F2 Si1 39(100) 8 .
N1 Cu1 F2 Si1 129(100) 2 .
N1 Cu1 F2 Si1 -51(100) . .
F1 Cu1 F2 Si1 0(100) . .
N1 Cu1 F1 Si1 78(3) 7 11_656
N1 Cu1 F1 Si1 -102(3) 8 11_656
N1 Cu1 F1 Si1 168(3) 2 11_656
N1 Cu1 F1 Si1 -12(3) . 11_656
F2 Cu1 F1 Si1 0(48) . 11_656
N1 Cu1 N1 C5 -118.2(3) 7 .
N1 Cu1 N1 C5 59.2(4) 8 .
N1 Cu1 N1 C5 -29.5(3) 2 .
F2 Cu1 N1 C5 150.5(3) . .
F1 Cu1 N1 C5 -29.5(3) . .
N1 Cu1 N1 C1 58.5(4) 7 .
N1 Cu1 N1 C1 -124.1(3) 8 .
N1 Cu1 N1 C1 147.2(3) 2 .
F2 Cu1 N1 C1 -32.8(3) . .
F1 Cu1 N1 C1 147.2(3) . .
C5 C4 C3 C2 4.0(8) . .
C5 C4 C3 C6 -179.0(5) . .
C1 N1 C5 C4 -2.6(7) . .
Cu1 N1 C5 C4 174.3(4) . .
C3 C4 C5 N1 -1.0(8) . .
C5 N1 C1 C2 3.3(7) . .
Cu1 N1 C1 C2 -173.6(4) . .
N1 C1 C2 C3 -0.3(8) . .
C4 C3 C2 C1 -3.4(9) . .
C6 C3 C2 C1 179.4(5) . .
C4 C3 C6 C6 35.3(7) . 5_666
C2 C3 C6 C6 -147.7(4) . 5_666
C4 C3 C6 O1 -135.7(8) . .
C2 C3 C6 O1 41.3(9) . .
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 -0.250 0.250 -0.025 1474 262 ' '
2 0.250 0.750 -0.026 1474 263 ' '
