#------------------------------------------------------------------------------
#$Date: 2017-04-05 12:07:22 +0300 (Wed, 05 Apr 2017) $
#$Revision: 194927 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/97/7119779.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_7119779
loop_
_publ_author_name
'Bajpai, Alankriti'
'Lusi, Matteo'
'Zaworotko, Michael J.'
_publ_section_title
;
 The role of weak interactions in controlling the mode of interpenetration
 in hybrid ultramicroporous materials.
;
_journal_issue                   28
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3978
_journal_paper_doi               10.1039/c6cc10217d
_journal_volume                  53
_journal_year                    2017
_chemical_formula_sum            'C40 H24 Cu F6 N4 Si'
_chemical_formula_weight         766.26
_chemical_name_systematic        SIFSIX-15-Cu-i
_space_group_crystal_system      orthorhombic
_space_group_IT_number           63
_space_group_name_Hall           '-C 2c 2'
_space_group_name_H-M_alt        'C m c m'
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-02-15 deposited with the CCDC.
2017-03-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   29.9341(13)
_cell_length_b                   28.0390(13)
_cell_length_c                   7.9233(4)
_cell_measurement_reflns_used    1960
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      40
_cell_measurement_theta_min      2
_cell_volume                     6650.2(5)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_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  0.0821
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            46517
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        61.445
_diffrn_reflns_theta_max         61.445
_diffrn_reflns_theta_min         2.159
_exptl_absorpt_coefficient_mu    0.946
_exptl_absorpt_correction_T_max  0.7518
_exptl_absorpt_correction_T_min  0.6456
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    0.765
_exptl_crystal_description       needle
_exptl_crystal_F_000             1556
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.244
_refine_diff_density_min         -2.527
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     143
_refine_ls_number_reflns         2835
_refine_ls_number_restraints     132
_refine_ls_restrained_S_all      1.145
_refine_ls_R_factor_all          0.1151
_refine_ls_R_factor_gt           0.1026
_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)+(0.1678P)²+56.9588P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2759
_refine_ls_wR_factor_ref         0.2877
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2416
_reflns_number_total             2835
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6cc10217d2.cif
_cod_data_source_block           SIFSIX-15-Cu-i
_cod_depositor_comments
'Adding full bibliography for 7119779--7119781.cif.'
_cod_database_code               7119779
_shelx_shelxl_version_number     2014/7
_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   0.911
_shelx_estimated_absorpt_t_max   0.981
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x, -y, -z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z-1/2'
'-x, y, z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z-1/2'
'-x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z-1/2'
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
Cu1 Cu 0.5000 0.17641(4) 0.7500 0.0115(4) Uani 1 4 d S TU P
Si1 Si 0.5000 0.17744(9) 0.2500 0.0228(7) Uani 1 4 d S TU P
F1 F 0.5000 0.17722(13) 0.4625(5) 0.0248(9) Uani 1 2 d S TU P
F2 F 0.5000 0.11778(17) 0.2500 0.0308(14) Uani 1 4 d S TU P
F3 F 0.44469(16) 0.1760(2) 0.2500 0.0566(14) Uani 1 2 d S TU P
F4 F 0.5000 0.2361(3) 0.2500 0.087(3) Uani 1 4 d S TU P
N1 N 0.54803(17) 0.22690(19) 0.7500 0.0217(12) Uani 1 2 d S TU P
N2 N 0.95164(16) 0.62508(18) 0.7500 0.0178(12) Uani 1 2 d S TU P
C1 C 0.5670(3) 0.2423(3) 0.8845(11) 0.091(3) Uani 1 1 d . U .
H1 H 0.5574 0.2292 0.9889 0.109 Uiso 1 1 calc R U .
C2 C 0.5999(4) 0.2762(4) 0.8901(13) 0.105(3) Uani 1 1 d . U .
H2 H 0.6117 0.2860 0.9957 0.126 Uiso 1 1 calc R U .
C3 C 0.6150(3) 0.2950(3) 0.7500 0.046(2) Uani 1 2 d S TU P
C4 C 0.6505(4) 0.3286(4) 0.7500 0.067(3) Uani 1 2 d S TU P
C5 C 0.6818(4) 0.3570(4) 0.7500 0.068(3) Uani 1 2 d S TU P
C6 C 0.7171(3) 0.3908(4) 0.7500 0.058(2) Uani 1 2 d S TU P
C7 C 0.7364(3) 0.4048(3) 0.8992(12) 0.081(2) Uani 1 1 d . U .
H7 H 0.7259 0.3919 1.0027 0.097 Uiso 1 1 calc R U .
C8 C 0.7711(3) 0.4376(3) 0.9004(11) 0.073(2) Uani 1 1 d . U .
H8 H 0.7828 0.4486 1.0047 0.088 Uiso 1 1 calc R U .
C9 C 0.7887(3) 0.4543(3) 0.7500 0.048(2) Uani 1 2 d S TU P
C10 C 0.8231(3) 0.4883(3) 0.7500 0.0381(19) Uani 1 2 d S TU P
C11 C 0.8526(3) 0.5183(3) 0.7500 0.0367(18) Uani 1 2 d S TU P
C12 C 0.8857(2) 0.5540(3) 0.7500 0.0308(17) Uani 1 2 d S TU P
C13 C 0.9035(2) 0.5719(2) 0.8954(9) 0.0604(19) Uani 1 1 d . U .
H13 H 0.8936 0.5600 1.0013 0.072 Uiso 1 1 calc R U .
C14 C 0.9353(2) 0.6068(2) 0.8900(8) 0.0533(17) Uani 1 1 d . U .
H14 H 0.9464 0.6186 0.9943 0.064 Uiso 1 1 calc R U .
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 90.9(3) 11_655 .
N1 Cu1 N2 89.4(2) 11_655 5_445
N1 Cu1 N2 179.7(2) . 5_445
N1 Cu1 N2 179.7(2) 11_655 15_645
N1 Cu1 N2 89.4(2) . 15_645
N2 Cu1 N2 90.3(3) 5_445 15_645
N1 Cu1 F1 89.60(7) 11_655 10_557
N1 Cu1 F1 89.60(7) . 10_557
N2 Cu1 F1 90.40(7) 5_445 10_557
N2 Cu1 F1 90.40(7) 15_645 10_557
N1 Cu1 F1 89.60(7) 11_655 .
N1 Cu1 F1 89.60(7) . .
N2 Cu1 F1 90.41(7) 5_445 .
N2 Cu1 F1 90.41(7) 15_645 .
F1 Cu1 F1 178.85(19) 10_557 .
F4 Si1 F3 91.4(2) . 11_655
F4 Si1 F3 91.4(2) . .
F3 Si1 F3 177.1(4) 11_655 .
F4 Si1 F2 180.0 . .
F3 Si1 F2 88.6(2) 11_655 .
F3 Si1 F2 88.6(2) . .
F4 Si1 F1 90.21(15) . .
F3 Si1 F1 89.995(4) 11_655 .
F3 Si1 F1 89.995(4) . .
F2 Si1 F1 89.79(15) . .
F4 Si1 F1 90.21(15) . 10_556
F3 Si1 F1 89.995(4) 11_655 10_556
F3 Si1 F1 89.995(4) . 10_556
F2 Si1 F1 89.79(15) . 10_556
F1 Si1 F1 179.6(3) . 10_556
Si1 F1 Cu1 179.6(2) . .
C1 N1 C1 112.4(8) 10_557 .
C1 N1 Cu1 123.5(4) 10_557 .
C1 N1 Cu1 123.5(4) . .
C14 N2 C14 114.8(6) . 10_557
C14 N2 Cu1 122.6(3) . 5
C14 N2 Cu1 122.6(3) 10_557 5
N1 C1 C2 125.4(8) . .
N1 C1 H1 117.3 . .
C2 C1 H1 117.3 . .
C3 C2 C1 120.1(9) . .
C3 C2 H2 120.0 . .
C1 C2 H2 120.0 . .
C2 C3 C2 115.8(10) 10_557 .
C2 C3 C4 121.8(5) 10_557 .
C2 C3 C4 121.8(5) . .
C5 C4 C3 178.7(12) . .
C4 C5 C6 178.5(13) . .
C7 C6 C7 118.8(10) . 10_557
C7 C6 C5 120.3(5) . .
C7 C6 C5 120.3(5) 10_557 .
C6 C7 C8 120.7(8) . .
C6 C7 H7 119.6 . .
C8 C7 H7 119.6 . .
C9 C8 C7 120.2(8) . .
C9 C8 H8 119.9 . .
C7 C8 H8 119.9 . .
C8 C9 C8 118.8(9) 10_557 .
C8 C9 C10 120.6(5) 10_557 .
C8 C9 C10 120.6(5) . .
C11 C10 C9 179.2(9) . .
C10 C11 C12 178.2(9) . .
C13 C12 C13 115.2(7) 10_557 .
C13 C12 C11 122.4(4) 10_557 .
C13 C12 C11 122.4(4) . .
C14 C13 C12 120.6(6) . .
C14 C13 H13 119.7 . .
C12 C13 H13 119.7 . .
N2 C14 C13 124.4(6) . .
N2 C14 H14 117.8 . .
C13 C14 H14 117.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N1 2.018(5) 11_655
Cu1 N1 2.018(5) .
Cu1 N2 2.041(5) 5_445
Cu1 N2 2.041(5) 15_645
Cu1 F1 2.278(4) 10_557
Cu1 F1 2.278(4) .
Si1 F4 1.645(10) .
Si1 F3 1.656(5) 11_655
Si1 F3 1.656(5) .
Si1 F2 1.673(5) .
Si1 F1 1.684(4) .
Si1 F1 1.684(4) 10_556
N1 C1 1.283(9) 10_557
N1 C1 1.283(9) .
N2 C14 1.317(7) .
N2 C14 1.317(7) 10_557
N2 Cu1 2.041(5) 5
C1 C2 1.368(11) .
C1 H1 0.9500 .
C2 C3 1.310(11) .
C2 H2 0.9500 .
C3 C2 1.310(11) 10_557
C3 C4 1.418(12) .
C4 C5 1.232(14) .
C5 C6 1.418(13) .
C6 C7 1.373(10) .
C6 C7 1.373(10) 10_557
C7 C8 1.387(11) .
C7 H7 0.9500 .
C8 C9 1.384(9) .
C8 H8 0.9500 .
C9 C8 1.384(9) 10_557
C9 C10 1.405(11) .
C10 C11 1.220(11) .
C11 C12 1.408(10) .
C12 C13 1.364(8) 10_557
C12 C13 1.364(8) .
C13 C14 1.366(8) .
C13 H13 0.9500 .
C14 H14 0.9500 .
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 -0.004 -0.007 -0.017 3627 1097 ' '
2 0.500 0.000 -0.018 127 38 ' '
3 0.000 0.500 0.718 127 38 ' '
