#------------------------------------------------------------------------------
#$Date: 2019-11-24 03:02:59 +0200 (Sun, 24 Nov 2019) $
#$Revision: 236384 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/66/7236648.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_7236648
loop_
_publ_author_name
'Lin, Qipu'
'Mao, Chengyu'
'Kong, Aiguo'
'Bu, Xianhui'
'Zhao, Xiang'
'Feng, Pingyun'
_publ_section_title
;
 Porphyrinic coordination lattices with fluoropillars
;
_journal_issue                   40
_journal_name_full               'J. Mater. Chem. A'
_journal_page_first              21189
_journal_paper_doi               10.1039/C7TA06658A
_journal_volume                  5
_journal_year                    2017
_chemical_formula_moiety         'C80 H48 F8 N16 Si Zn4, 4(C H Cl3)'
_chemical_formula_sum            'C84 H52 Cl12 F8 N16 Si Zn4'
_chemical_formula_weight         2152.47
_chemical_name_systematic        '[(TPyP-Zn)2F2Zn2(SiF6)]n'
_space_group_IT_number           87
_space_group_name_Hall           '-I 4'
_space_group_name_H-M_alt        'I 4/m'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'I 4/m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-04-27 deposited with the CCDC.
2017-09-19 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.985(10)
_cell_length_b                   13.985(10)
_cell_length_c                   24.40(4)
_cell_measurement_reflns_used    472
_cell_measurement_temperature    195(2)
_cell_measurement_theta_max      21.06
_cell_measurement_theta_min      2.65
_cell_volume                     4772(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      195(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1011
_diffrn_reflns_av_sigmaI/netI    0.1754
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            4827
_diffrn_reflns_theta_full        26.80
_diffrn_reflns_theta_max         26.80
_diffrn_reflns_theta_min         2.06
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.409
_exptl_absorpt_correction_T_max  0.893
_exptl_absorpt_correction_T_min  0.741
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_meas      1.5
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       square
_exptl_crystal_F_000             3680
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.246
_refine_diff_density_min         -1.176
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     150
_refine_ls_number_reflns         2576
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.2014
_refine_ls_R_factor_gt           0.0875
_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)+(0.1389P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2165
_refine_ls_wR_factor_ref         0.2780
_reflns_number_gt                1140
_reflns_number_total             2576
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ta06658a2.cif
_cod_data_source_block           CPM-132
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Tetragonal' was changed to
'tetragonal' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      I4/m
_cod_original_formula_sum        ' C84 H52 Cl12 F8 N16 Si Zn4'
_cod_database_code               7236648
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Zn1 Zn 0.0000 0.0000 0.34038(10) 0.0257(6) Uani 1 4 d S
Zn2 Zn 0.0000 0.0000 0.17554(10) 0.0249(6) Uani 1 4 d S
Si1 Si 0.0000 0.0000 0.5000 0.0206(16) Uani 1 8 d S
F1 F 0.0000 0.0000 0.2582(4) 0.028(2) Uani 1 4 d S
F2 F 0.0000 0.0000 0.4292(5) 0.033(3) Uani 1 4 d S
F3 F -0.0062(6) 0.1189(5) 0.5000 0.050(2) Uani 1 2 d S
N1 N 0.1229(5) 0.0941(5) 0.3450(3) 0.0268(18) Uani 1 1 d .
N2 N 0.3529(5) 0.4908(4) 0.3389(4) 0.029(2) Uani 1 1 d .
C1 C 0.1845(6) 0.0992(6) 0.3035(5) 0.034(2) Uani 1 1 d .
H1A H 0.1792 0.0551 0.2751 0.040 Uiso 1 1 calc R
C2 C 0.2564(6) 0.1675(6) 0.3009(4) 0.034(2) Uani 1 1 d .
H2A H 0.2979 0.1692 0.2712 0.041 Uiso 1 1 calc R
C3 C 0.2658(6) 0.2342(6) 0.3438(4) 0.032(2) Uani 1 1 d .
C4 C 0.2037(6) 0.2250(6) 0.3882(4) 0.034(2) Uani 1 1 d .
H4A H 0.2091 0.2660 0.4180 0.041 Uiso 1 1 calc R
C5 C 0.1332(6) 0.1540(6) 0.3877(5) 0.034(2) Uani 1 1 d .
H5A H 0.0926 0.1480 0.4177 0.040 Uiso 1 1 calc R
C6 C 0.3375(6) 0.3144(6) 0.3401(4) 0.029(2) Uani 1 1 d .
C7 C 0.2990(5) 0.4081(6) 0.3401(4) 0.028(2) Uani 1 1 d .
C8 C 0.1995(6) 0.4314(6) 0.3429(5) 0.039(3) Uani 1 1 d .
H8A H 0.1488 0.3884 0.3447 0.047 Uiso 1 1 calc R
C9 C 0.1933(6) 0.5272(6) 0.3423(5) 0.038(3) Uani 1 1 d .
H9A H 0.1371 0.5627 0.3435 0.045 Uiso 1 1 calc R
C10 C 0.2895(6) 0.5654(6) 0.3396(5) 0.034(2) Uani 1 1 d .
Cl1 Cl 0.3846(8) 0.1757(8) 0.5000 0.184(4) Uani 1 2 d SU
Cl2 Cl 0.3604(6) 0.0051(6) 0.4409(4) 0.203(4) Uani 1 1 d U
C11 C 0.327(2) 0.072(2) 0.5000 0.145(11) Uani 1 2 d SU
H11A H 0.2583 0.0827 0.5000 0.174 Uiso 1 2 calc SR
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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
F1 Zn1 F2 180.000(1) . .
F1 Zn1 N1 93.0(2) . 2
F2 Zn1 N1 87.0(2) . 2
F1 Zn1 N1 93.0(2) . .
F2 Zn1 N1 87.0(2) . .
N1 Zn1 N1 174.0(4) 2 .
F1 Zn1 N1 93.0(2) . 4
F2 Zn1 N1 87.0(2) . 4
N1 Zn1 N1 89.84(2) 2 4
N1 Zn1 N1 89.84(2) . 4
F1 Zn1 N1 93.0(2) . 3
F2 Zn1 N1 87.0(2) . 3
N1 Zn1 N1 89.84(2) 2 3
N1 Zn1 N1 89.84(2) . 3
N1 Zn1 N1 174.0(4) 4 3
F1 Zn2 N2 99.7(2) . 14_445
F1 Zn2 N2 99.7(2) . 13
N2 Zn2 N2 160.6(5) 14_445 13
F1 Zn2 N2 99.7(2) . 16_545
N2 Zn2 N2 88.37(8) 14_445 16_545
N2 Zn2 N2 88.37(8) 13 16_545
F1 Zn2 N2 99.7(2) . 15_455
N2 Zn2 N2 88.37(8) 14_445 15_455
N2 Zn2 N2 88.37(8) 13 15_455
N2 Zn2 N2 160.6(5) 16_545 15_455
F3 Si1 F3 90.000(1) 11_556 9_556
F3 Si1 F3 90.000(1) 11_556 .
F3 Si1 F3 180.000(1) 9_556 .
F3 Si1 F3 180.000(1) 11_556 3
F3 Si1 F3 90.000(1) 9_556 3
F3 Si1 F3 90.000(1) . 3
F3 Si1 F2 90.000(1) 11_556 9_556
F3 Si1 F2 90.000(1) 9_556 9_556
F3 Si1 F2 90.000(1) . 9_556
F3 Si1 F2 90.000(1) 3 9_556
F3 Si1 F2 90.000(1) 11_556 .
F3 Si1 F2 90.000(1) 9_556 .
F3 Si1 F2 90.000(1) . .
F3 Si1 F2 90.000(1) 3 .
F2 Si1 F2 180.000(1) 9_556 .
Zn1 F1 Zn2 180.0 . .
Si1 F2 Zn1 180.0 . .
C1 N1 C5 119.1(7) . .
C1 N1 Zn1 120.4(6) . .
C5 N1 Zn1 120.3(6) . .
C10 N2 C7 106.5(7) . .
C10 N2 Zn2 126.3(6) . 13
C7 N2 Zn2 126.3(5) . 13
N1 C1 C2 122.7(9) . .
N1 C1 H1A 118.7 . .
C2 C1 H1A 118.7 . .
C1 C2 C3 119.3(9) . .
C1 C2 H2A 120.3 . .
C3 C2 H2A 120.3 . .
C4 C3 C2 117.3(8) . .
C4 C3 C6 122.0(8) . .
C2 C3 C6 120.7(9) . .
C3 C4 C5 119.9(9) . .
C3 C4 H4A 120.1 . .
C5 C4 H4A 120.1 . .
N1 C5 C4 121.6(9) . .
N1 C5 H5A 119.2 . .
C4 C5 H5A 119.2 . .
C10 C6 C7 126.7(7) 3_655 .
C10 C6 C3 117.4(7) 3_655 .
C7 C6 C3 115.8(7) . .
N2 C7 C6 124.5(7) . .
N2 C7 C8 110.0(7) . .
C6 C7 C8 125.5(7) . .
C9 C8 C7 106.8(7) . .
C9 C8 H8A 126.6 . .
C7 C8 H8A 126.6 . .
C8 C9 C10 107.9(7) . .
C8 C9 H9A 126.0 . .
C10 C9 H9A 126.0 . .
N2 C10 C6 125.3(8) . 4_565
N2 C10 C9 108.7(7) . .
C6 C10 C9 125.9(7) 4_565 .
Cl1 C11 Cl2 109.6(11) . .
Cl1 C11 Cl2 109.6(11) . 10_556
Cl2 C11 Cl2 108(2) . 10_556
Cl1 C11 H11A 109.8 . .
Cl2 C11 H11A 109.8 . .
Cl2 C11 H11A 109.8 10_556 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 F1 2.005(12) .
Zn1 F2 2.167(12) .
Zn1 N1 2.168(7) 2
Zn1 N1 2.168(7) .
Zn1 N1 2.168(7) 4
Zn1 N1 2.168(7) 3
Zn2 F1 2.016(12) .
Zn2 N2 2.091(7) 14_445
Zn2 N2 2.091(7) 13
Zn2 N2 2.091(7) 16_545
Zn2 N2 2.091(7) 15_455
Si1 F3 1.665(7) 11_556
Si1 F3 1.665(7) 9_556
Si1 F3 1.665(7) .
Si1 F3 1.665(7) 3
Si1 F2 1.728(11) 9_556
Si1 F2 1.728(11) .
N1 C1 1.332(12) .
N1 C5 1.344(12) .
N2 C10 1.369(10) .
N2 C7 1.381(10) .
N2 Zn2 2.091(7) 13
C1 C2 1.389(12) .
C1 H1A 0.9300 .
C2 C3 1.408(13) .
C2 H2A 0.9300 .
C3 C4 1.394(13) .
C3 C6 1.507(11) .
C4 C5 1.399(11) .
C4 H4A 0.9300 .
C5 H5A 0.9300 .
C6 C10 1.402(11) 3_655
C6 C7 1.418(11) .
C7 C8 1.431(11) .
C8 C9 1.342(11) .
C8 H8A 0.9300 .
C9 C10 1.450(12) .
C9 H9A 0.9300 .
C10 C6 1.402(11) 4_565
Cl1 C11 1.66(3) .
Cl2 C11 1.78(2) .
C11 Cl2 1.78(2) 10_556
C11 H11A 0.9800 .
