#------------------------------------------------------------------------------
#$Date: 2016-04-05 17:25:18 +0300 (Tue, 05 Apr 2016) $
#$Revision: 181529 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/87/7118759.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_7118759
loop_
_publ_author_name
'Lusi, Matteo'
'Fechine, Pierre B. A.'
'Chen, Kai-Jie'
'Perry, John J.'
'Zaworotko, Michael J.'
_publ_section_title
;
 A rare cationic building block that generates a new type of polyhedral
 network with "cross-linked" pto topology.
;
_journal_issue                   22
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4160
_journal_page_last               4162
_journal_paper_doi               10.1039/c5cc10203k
_journal_volume                  52
_journal_year                    2016
_chemical_formula_sum            'C160 H112 Cu6 F18 N32 Si3'
_chemical_formula_weight         3290.32
_chemical_name_systematic
;
 ?
;
_chemical_properties_physical    Air-sensitive
_space_group_crystal_system      cubic
_space_group_IT_number           200
_space_group_name_Hall           '-P 2 2 3'
_space_group_name_H-M_alt        'P m -3'
_symmetry_space_group_name_Hall  '-P 2 2 3'
_symmetry_space_group_name_H-M   'P m -3'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2016-01-22 deposited with the CCDC.
2016-02-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   21.1882(4)
_cell_length_b                   21.1882(4)
_cell_length_c                   21.1882(4)
_cell_measurement_reflns_used    364
_cell_measurement_temperature    446(2)
_cell_measurement_theta_max      40
_cell_measurement_theta_min      3
_cell_volume                     9512.2(3)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      446(2)
_diffrn_measured_fraction_theta_full 0.594
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 QUest'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1166
_diffrn_reflns_av_unetI/netI     0.0501
_diffrn_reflns_Laue_measured_fraction_full 0.594
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            37996
_diffrn_reflns_point_group_measured_fraction_full 0.594
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         50.670
_diffrn_reflns_theta_min         2.085
_exptl_absorpt_coefficient_mu    0.743
_exptl_absorpt_correction_T_max  0.7500
_exptl_absorpt_correction_T_min  0.5216
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    0.574
_exptl_crystal_description       needle
_exptl_crystal_F_000             1674
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.616
_refine_diff_density_min         -0.888
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.772
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     78
_refine_ls_number_reflns         1866
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      2.769
_refine_ls_R_factor_all          0.1950
_refine_ls_R_factor_gt           0.1719
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4021
_refine_ls_wR_factor_ref         0.4091
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1498
_reflns_number_total             1866
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5cc10203k2.cif
_cod_data_source_block           added_by_encifer
_cod_depositor_comments
'Adding full bibliography for 7118758--7118762.cif.'
_cod_original_cell_volume        9512.2(5)
_cod_database_code               7118759
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.866
_shelx_estimated_absorpt_t_max   0.929
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'z, x, y'
'y, z, x'
'-y, -z, x'
'z, -x, -y'
'-y, z, -x'
'-z, -x, y'
'-z, x, -y'
'y, -z, -x'
'-x, -y, z'
'x, -y, -z'
'-x, y, -z'
'-x, -y, -z'
'-z, -x, -y'
'-y, -z, -x'
'y, z, -x'
'-z, x, y'
'y, -z, x'
'z, x, -y'
'z, -x, y'
'-y, z, x'
'x, y, -z'
'-x, y, z'
'x, -y, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_group
Cu1 Cu 0.5000 0.68697(13) 0.0000 0.0690(14) Uani 1 4 d S T P .
Si1 Si 0.5000 0.5000 0.0000 0.053(2) Uani 1 8 d S T P .
F1 F 0.5000 0.5794(4) 0.0000 0.064(3) Uani 1 4 d S T P .
F2 F 0.5440(5) 0.5000 0.0617(4) 0.141(4) Uani 1 2 d S T P .
N1 N 0.5660(3) 0.6936(4) 0.0666(2) 0.087(3) Uani 1 1 d G . . .
C2 C 0.5830(3) 0.7543(3) 0.0849(3) 0.108(4) Uani 1 1 d G U . .
H2 H 0.5651 0.7891 0.0649 0.130 Uiso 1 1 calc R U . .
C3 C 0.6267(4) 0.7630(2) 0.1330(4) 0.143(6) Uani 1 1 d G U . .
H3 H 0.6380 0.8036 0.1453 0.171 Uiso 1 1 calc R U . .
C4 C 0.6533(3) 0.7111(3) 0.1629(3) 0.068(3) Uani 1 1 d G U . .
C5 C 0.6364(3) 0.6504(3) 0.1446(3) 0.078(3) Uani 1 1 d G U . .
H5 H 0.6542 0.6156 0.1646 0.094 Uiso 1 1 calc R U . .
C6 C 0.5927(3) 0.6417(3) 0.0964(3) 0.120(5) Uani 1 1 d G . . .
H6 H 0.5814 0.6011 0.0842 0.144 Uiso 1 1 calc R U . .
C7 C 0.6898(4) 0.7211(4) 0.2138(5) 0.068(3) Uani 1 1 d D . . .
C8 C 0.7396(4) 0.6813(4) 0.2291(4) 0.072(3) Uani 0.6667 1 d D . P 1
H8 H 0.7437 0.6451 0.2046 0.087 Uiso 0.6667 1 calc R U P 1
N8 N 0.7396(4) 0.6813(4) 0.2291(4) 0.072(3) Uani 0.3333 1 d . . P 2
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'
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'
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 171.9(5) . 12_655
N1 Cu1 N1 89.3(3) . 23_655
N1 Cu1 N1 90.2(3) 12_655 23_655
N1 Cu1 N1 90.2(3) . 22
N1 Cu1 N1 89.3(3) 12_655 22
N1 Cu1 N1 171.9(5) 23_655 22
N1 Cu1 F1 94.1(3) . .
N1 Cu1 F1 94.1(3) 12_655 .
N1 Cu1 F1 94.1(3) 23_655 .
N1 Cu1 F1 94.1(3) 22 .
F2 Si1 F2 180.0 . 13_665
F2 Si1 F2 109.0(9) . 22
F2 Si1 F2 71.0(9) 13_665 22
F2 Si1 F2 71.0(9) . 10_665
F2 Si1 F2 109.0(9) 13_665 10_665
F2 Si1 F2 180.0(6) 22 10_665
F2 Si1 F1 90.0 . 13_665
F2 Si1 F1 90.0 13_665 13_665
F2 Si1 F1 90.0 22 13_665
F2 Si1 F1 90.0 10_665 13_665
F2 Si1 F1 90.0 . .
F2 Si1 F1 90.0 13_665 .
F2 Si1 F1 90.0 22 .
F2 Si1 F1 90.0 10_665 .
F1 Si1 F1 180.0 13_665 .
Si1 F1 Cu1 180.0 . .
Si1 F2 F2 54.5(4) . 10_665
C2 N1 C6 120.0 . .
C2 N1 Cu1 116.4(4) . .
C6 N1 Cu1 123.5(4) . .
C3 C2 N1 120.0 . .
C3 C2 H2 120.0 . .
N1 C2 H2 120.0 . .
C2 C3 C4 120.0 . .
C2 C3 H3 120.0 . .
C4 C3 H3 120.0 . .
C5 C4 C3 120.0 . .
C5 C4 C7 121.3(6) . .
C3 C4 C7 118.3(6) . .
C6 C5 C4 120.0 . .
C6 C5 H5 120.0 . .
C4 C5 H5 120.0 . .
C5 C6 N1 120.0 . .
C5 C6 H6 120.0 . .
N1 C6 H6 120.0 . .
C8 C7 C8 112.0(10) . 9_566
C8 C7 C4 121.9(8) . .
N8 C7 C4 126.0(9) 9_566 .
C8 C7 C4 126.0(9) 9_566 .
C7 C8 C7 127.6(10) . 8_656
C7 C8 H8 116.2 . .
C7 C8 H8 116.2 8_656 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N1 1.991(4) .
Cu1 N1 1.991(4) 12_655
Cu1 N1 1.991(4) 23_655
Cu1 N1 1.991(4) 22
Cu1 F1 2.278(9) .
Si1 F2 1.606(8) .
Si1 F2 1.606(8) 13_665
Si1 F2 1.606(8) 22
Si1 F2 1.606(8) 10_665
Si1 F1 1.683(8) 13_665
Si1 F1 1.683(8) .
F2 F2 1.86(2) 10_665
N1 C2 1.3900 .
N1 C6 1.3900 .
C2 C3 1.3900 .
C2 H2 0.9300 .
C3 C4 1.3900 .
C3 H3 0.9300 .
C4 C5 1.3900 .
C4 C7 1.342(10) .
C5 C6 1.3900 .
C5 H5 0.9300 .
C6 H6 0.9300 .
C7 C8 1.3891(10) .
C7 N8 1.457(11) 9_566
C7 C8 1.457(11) 9_566
C8 C7 1.458(11) 8_656
C8 H8 0.9300 .
