#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:42:01 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180192 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/88/7108860.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_7108860
loop_
_publ_author_name
'Patrick Nugent'
'Vanessah Rhodus'
'Tony Pham'
'Brant Tudor'
'Katherine Forrest'
'Lukasz Wojtas'
'Brian Space'
'Michael Zaworotko'
_publ_section_title
;
 Enhancement of CO2 selectivity in a pillared pcu MOM platform through
 pillar substitution
;
_journal_issue                   16
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1606
_journal_page_last               1608
_journal_paper_doi               10.1039/c3cc37695h
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety         'C20 H16 Cu F6 N4 Ti'
_chemical_formula_sum            'C20 H16 Cu F6 N4 Ti'
_chemical_formula_weight         537.81
_chemical_name_systematic
;
?
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           123
_space_group_name_Hall           '-P 4 2'
_space_group_name_H-M_alt        'P 4/m m m'
_symmetry_space_group_name_Hall  '-P 4 2'
_symmetry_space_group_name_H-M   'P 4/m m m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2012-10-18
_audit_creation_method
;
Olex2 1.1
(compiled 2011.11.01 svn.r2039, GUI svn.r3906)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   11.1001(6)
_cell_length_b                   11.1001(6)
_cell_length_c                   8.4055(7)
_cell_measurement_temperature    228(2)
_cell_volume                     1035.66(12)
_computing_cell_refinement       'APEX2 (Bruker, 2010); SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_data_reduction        'SAINT (Bruker, 2009);XPREP(Sheldrick,2008)'
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      228(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'BRUKER SMART APEXII CCD'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0698
_diffrn_reflns_av_unetI/netI     0.0479
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            5175
_diffrn_reflns_theta_full        66.33
_diffrn_reflns_theta_max         66.32
_diffrn_reflns_theta_min         5.26
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.593
_exptl_absorpt_correction_T_max  0.9871
_exptl_absorpt_correction_T_min  0.9500
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; (Sheldrick, 2003)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    0.862
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             269
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_platon_squeeze_details
;
;
_refine_diff_density_max         0.365
_refine_diff_density_min         -0.388
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     48
_refine_ls_number_reflns         573
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0362
_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)+(0.0511P)²+0.8374P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1083
_refine_ls_wR_factor_ref         0.1095
_reflns_number_gt                522
_reflns_number_total             573
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc37695h.txt
_cod_data_source_block           TIFSIX-1-Cu
_cod_database_code               7108860
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, z'
3 'x, -y, -z'
4 '-x, y, -z'
5 '-y, -x, -z'
6 'y, x, -z'
7 'y, -x, z'
8 '-y, x, z'
9 '-x, -y, -z'
10 'x, y, -z'
11 '-x, y, z'
12 'x, -y, z'
13 'y, x, z'
14 '-y, -x, z'
15 '-y, x, -z'
16 'y, -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 0.0000 0.0000 0.0000 0.0200(4) Uani 1 16 d S . .
Ti2 Ti 0.0000 0.0000 0.5000 0.0288(4) Uani 1 16 d SD . .
F003 F 0.0000 0.0000 0.2787(4) 0.0352(8) Uani 1 8 d S . .
C1 C 0.0000 0.4328(4) 0.0000 0.0350(10) Uani 1 4 d S . .
N2 N 0.0000 0.1824(3) 0.0000 0.0268(7) Uani 1 4 d S . .
F1 F 0.1183(9) 0.1183(9) 0.5000 0.048(7) Uani 0.375 4 d SPD . .
C2 C 0.0422(6) 0.3676(4) 0.1264(6) 0.0548(19) Uani 0.50 1 d P A -1
H2 H 0.0722 0.4077 0.2165 0.066 Uiso 0.50 1 calc PR A -1
C4 C 0.0410(5) 0.2451(4) 0.1226(6) 0.0499(16) Uani 0.50 1 d P A -1
H4 H 0.0707 0.2029 0.2113 0.060 Uiso 0.50 1 calc PR A -1
F2 F 0.0709(12) 0.1523(12) 0.5000 0.039(6) Uani 0.25 2 d SPD . .
F3 F 0.0000 0.1676(16) 0.5000 0.043(10) Uani 0.125 4 d SPD . .
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'
N N 0.0311 0.0180 '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'
Ti Ti 0.2191 1.8069 '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'
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
F003 Cu1 F003 180.0 . 9
N2 Cu1 F003 90.0 9 .
N2 Cu1 F003 90.0 13 9
N2 Cu1 F003 90.0 9 9
N2 Cu1 F003 90.0 5 .
N2 Cu1 F003 90.0 . 9
N2 Cu1 F003 90.0 5 9
N2 Cu1 F003 90.0 13 .
N2 Cu1 F003 90.0 . .
N2 Cu1 N2 90.0 . 5
N2 Cu1 N2 180.0 13 5
N2 Cu1 N2 90.0 13 .
N2 Cu1 N2 90.0 5 9
N2 Cu1 N2 180.0 . 9
N2 Cu1 N2 90.0 13 9
F003 Ti2 F003 180.0 9_556 .
F003 Ti2 F2 90.000(1) . 13
F003 Ti2 F2 90.000(1) 9_556 13
F003 Ti2 F2 90.000(1) 9_556 .
F003 Ti2 F2 90.000(1) . .
F1 Ti2 F003 90.0 3_556 .
F1 Ti2 F003 90.0 11 .
F1 Ti2 F003 90.000(1) 9_556 9_556
F1 Ti2 F003 90.0 11 9_556
F1 Ti2 F003 90.000(1) 9_556 .
F1 Ti2 F003 90.000(1) . 9_556
F1 Ti2 F003 90.0 3_556 9_556
F1 Ti2 F003 90.000(1) . .
F1 Ti2 F1 90.000(1) . 3_556
F1 Ti2 F1 90.000(1) 9_556 3_556
F1 Ti2 F1 180.000(1) 11 3_556
F1 Ti2 F1 180.0(9) . 9_556
F1 Ti2 F1 90.0 . 11
F1 Ti2 F1 90.0 9_556 11
F1 Ti2 F2 70.0(5) 11 .
F1 Ti2 F2 70.0(5) 3_556 13
F1 Ti2 F2 20.0(5) . 13
F1 Ti2 F2 110.0(5) 3_556 .
F1 Ti2 F2 110.0(5) 11 13
F1 Ti2 F2 160.0(5) 9_556 .
F1 Ti2 F2 20.0(5) . .
F1 Ti2 F2 160.0(5) 9_556 13
F1 Ti2 F3 45.000(1) 11 5_556
F1 Ti2 F3 135.000(2) 3_556 5_556
F1 Ti2 F3 45.000(1) . .
F1 Ti2 F3 135.000(1) 9_556 .
F1 Ti2 F3 45.0 3_556 9_556
F1 Ti2 F3 135.000(2) 11 9_556
F1 Ti2 F3 45.000(1) 9_556 9_556
F1 Ti2 F3 135.000(1) . 9_556
F1 Ti2 F3 45.000(1) 9_556 5_556
F1 Ti2 F3 135.000(2) 3_556 .
F1 Ti2 F3 45.000(1) . 13
F1 Ti2 F3 135.000(1) 9_556 13
F1 Ti2 F3 45.000(1) 11 .
F1 Ti2 F3 135.000(1) . 5_556
F1 Ti2 F3 45.000(1) 3_556 13
F1 Ti2 F3 135.000(2) 11 13
F2 Ti2 F2 40.1(10) . 13
F3 Ti2 F003 90.0 . 9_556
F3 Ti2 F003 90.0 13 9_556
F3 Ti2 F003 90.0 9_556 9_556
F3 Ti2 F003 90.0 5_556 9_556
F3 Ti2 F003 90.0 . .
F3 Ti2 F003 90.0 9_556 .
F3 Ti2 F003 90.0 13 .
F3 Ti2 F003 90.0 5_556 .
F3 Ti2 F2 25.0(5) 13 13
F3 Ti2 F2 65.0(5) . 13
F3 Ti2 F2 65.0(5) 13 .
F3 Ti2 F2 115.0(5) 5_556 .
F3 Ti2 F2 115.0(5) 9_556 13
F3 Ti2 F2 155.0(5) 5_556 13
F3 Ti2 F2 155.0(5) 9_556 .
F3 Ti2 F2 25.0(5) . .
F3 Ti2 F3 90.000(2) 13 .
F3 Ti2 F3 90.000(1) 5_556 .
F3 Ti2 F3 180.000(1) 9_556 .
F3 Ti2 F3 180.000(1) 13 5_556
F3 Ti2 F3 90.0 13 9_556
F3 Ti2 F3 90.000(2) 5_556 9_556
Ti2 F003 Cu1 180.0 . .
C2 C1 C1 122.0(3) . 9_565
C2 C1 C1 122.0(2) 4 9_565
C2 C1 C1 122.0(2) 11 9_565
C2 C1 C1 122.0(3) 10 9_565
C2 C1 C2 116.1(5) 4 .
C2 C1 C2 101.9(5) . 10
C2 C1 C2 116.1(5) 10 11
C2 C1 C2 101.9(5) 4 11
C4 N2 Cu1 121.7(2) 11 .
C4 N2 Cu1 121.7(2) . .
C4 N2 Cu1 121.7(2) 4 .
C4 N2 Cu1 121.7(2) 10 .
C4 N2 C4 116.6(5) . 4
C4 N2 C4 102.2(5) 11 4
C4 N2 C4 116.6(5) 11 10
C4 N2 C4 102.2(5) . 10
F2 F1 Ti2 80.6(18) . .
F2 F1 Ti2 80.6(18) 13 .
F2 F1 F2 161(4) 13 .
F2 F1 F3 148(3) . 13
F2 F1 F3 148(3) 13 .
F3 F1 Ti2 67.6(10) . .
F3 F1 Ti2 67.6(10) 13 .
F3 F1 F3 135.2(19) 13 .
C1 C2 H2 119.8 . .
C4 C2 C1 120.5(4) . .
C4 C2 H2 119.8 . .
N2 C4 C2 123.1(4) . .
N2 C4 H4 118.4 . .
C2 C4 H4 118.4 . .
F1 F2 Ti2 79.3(19) . .
F1 F2 F2 144.4(18) . 11
F1 F2 F3 157(2) . .
F2 F2 Ti2 70.0(5) 13 .
F2 F2 Ti2 65.0(5) 11 .
F2 F2 F2 135.000(2) 13 11
F3 F2 Ti2 77.2(13) . .
F3 F2 F2 147.1(13) . 13
F1 F3 Ti2 67.4(10) . .
F1 F3 Ti2 67.4(10) 11 .
F1 F3 F1 134.8(19) . 11
F2 F3 Ti2 77.9(13) . .
F2 F3 Ti2 77.9(13) 11 .
F2 F3 F1 145(2) 11 .
F2 F3 F1 145(2) . 11
F2 F3 F2 156(3) . 11
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 F003 2.343(3) 9
Cu1 F003 2.343(3) .
Cu1 N2 2.025(3) 13
Cu1 N2 2.025(3) .
Cu1 N2 2.025(3) 5
Cu1 N2 2.025(3) 9
Ti2 F003 1.860(3) 9_556
Ti2 F003 1.860(3) .
Ti2 F1 1.858(15) 3_556
Ti2 F1 1.858(15) .
Ti2 F1 1.858(15) 9_556
Ti2 F1 1.858(15) 11
Ti2 F2 1.865(10) .
Ti2 F2 1.865(10) 13
Ti2 F3 1.860(18) 9_556
Ti2 F3 1.860(18) 5_556
Ti2 F3 1.860(18) 13
Ti2 F3 1.860(18) .
C1 C1 1.492(8) 9_565
C1 C2 1.368(5) 10
C1 C2 1.368(5) 11
C1 C2 1.368(5) .
C1 C2 1.368(5) 4
N2 C4 1.324(5) 4
N2 C4 1.324(5) 10
N2 C4 1.324(5) .
N2 C4 1.324(5) 11
F1 F2 0.648(16) .
F1 F2 0.648(16) 13
F1 F3 1.423(8) .
F1 F3 1.423(8) 13
C2 H2 0.9400 .
C2 C4 1.360(7) .
C4 H4 0.9400 .
F2 F2 1.57(3) 11
F2 F2 1.28(3) 13
F2 F3 0.805(14) .
F3 F1 1.423(8) 11
F3 F2 0.805(14) 11
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 0.459 0.497 -0.059 546 150 ' '
