#------------------------------------------------------------------------------
#$Date: 2019-11-24 03:02:59 +0200 (Sun, 24 Nov 2019) $
#$Revision: 236384 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/66/7236647.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_7236647
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         'C40 H24 F6 Fe N8 O2 Si Zn'
_chemical_formula_sum            'C40 H24 F6 Fe N8 O2 Si Zn'
_chemical_formula_weight         912.00
_chemical_name_systematic        '[(TPyP-Fe)Zn(SiF6)]n'
_space_group_IT_number           123
_space_group_name_Hall           '-P 4 2'
_space_group_name_H-M_alt        'P 4/m m m'
_symmetry_cell_setting           tetragonal
_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_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            1
_cell_length_a                   13.9664(3)
_cell_length_b                   13.9664(3)
_cell_length_c                   7.7060(5)
_cell_measurement_reflns_used    1548
_cell_measurement_temperature    195(2)
_cell_measurement_theta_max      24.02
_cell_measurement_theta_min      2.64
_cell_volume                     1503.13(11)
_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 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0539
_diffrn_reflns_av_sigmaI/netI    0.0269
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            6590
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_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    0.710
_exptl_absorpt_correction_T_max  0.945
_exptl_absorpt_correction_T_min  0.855
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.008
_exptl_crystal_density_meas      1.0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       square
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.403
_refine_diff_density_min         -0.927
_refine_diff_density_rms         0.278
_refine_ls_extinction_coef       0.087(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     65
_refine_ls_number_reflns         735
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.0973
_refine_ls_R_factor_gt           0.0883
_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)+(0.2000P)²+5.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2524
_refine_ls_wR_factor_ref         0.2595
_reflns_number_gt                624
_reflns_number_total             735
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ta06658a2.cif
_cod_data_source_block           CPM-131
_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      P4/mmm
_cod_database_code               7236647
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'-x, y, -z'
'x, -y, -z'
'y, x, -z'
'-y, -x, -z'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'x, -y, z'
'-x, y, z'
'-y, -x, z'
'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
Zn1 Zn 0.5000 0.5000 -1.0000 0.0225(10) Uani 1 16 d S
Fe1 Fe 0.0000 0.0000 -1.0000 0.0254(10) Uani 1 16 d S
Si1 Si 0.5000 0.5000 -0.5000 0.0193(13) Uani 1 16 d S
F1 F 0.5000 0.5000 -0.7277(12) 0.036(2) Uani 1 8 d S
F2 F 0.5000 0.3806(6) -0.5000 0.106(5) Uani 1 4 d S
N1 N 0.0000 0.1478(6) -1.0000 0.038(2) Uani 1 4 d S
N2 N 0.3919(4) 0.3919(4) -1.0000 0.029(2) Uani 1 4 d S
C1 C 0.0486(6) 0.3034(5) -1.0000 0.058(3) Uani 1 2 d S
H1A H 0.0892 0.3589 -1.0000 0.069 Uiso 1 2 d SR
C2 C 0.0792(6) 0.2060(6) -1.0000 0.045(2) Uani 1 2 d S
C3 C 0.1746(5) 0.1746(5) -1.0000 0.040(3) Uani 1 4 d S
C4 C 0.2503(5) 0.2503(5) -1.0000 0.041(3) Uani 1 4 d S
C5 C 0.2589(8) 0.3131(8) -0.8608(16) 0.043(3) Uani 0.50 1 d P
H5A H 0.2171 0.3087 -0.7623 0.052 Uiso 0.50 1 d PR
C6 C 0.3316(8) 0.3843(8) -0.8700(15) 0.038(3) Uani 0.50 1 d P
H6A H 0.3371 0.4302 -0.7778 0.046 Uiso 0.50 1 d PR
O1W O 0.0000 0.0000 -0.721(3) 0.100(6) Uani 1 8 d S
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'
Fe Fe 0.3463 0.8444 '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 F1 180.000(1) . 9_663
F1 Zn1 N2 90.000(1) . 9_663
F1 Zn1 N2 90.000(1) 9_663 9_663
F1 Zn1 N2 90.000(1) . .
F1 Zn1 N2 90.000(1) 9_663 .
N2 Zn1 N2 180.000(1) 9_663 .
F1 Zn1 N2 90.000(1) . 11_563
F1 Zn1 N2 90.000(1) 9_663 11_563
N2 Zn1 N2 90.000(1) 9_663 11_563
N2 Zn1 N2 90.0 . 11_563
F1 Zn1 N2 90.000(1) . 3_655
F1 Zn1 N2 90.000(1) 9_663 3_655
N2 Zn1 N2 90.0 9_663 3_655
N2 Zn1 N2 90.0 . 3_655
N2 Zn1 N2 180.000(1) 11_563 3_655
N1 Fe1 N1 90.0 3 .
N1 Fe1 N1 90.000(1) 3 9_553
N1 Fe1 N1 180.000(1) . 9_553
N1 Fe1 N1 180.000(1) 3 11_553
N1 Fe1 N1 90.000(1) . 11_553
N1 Fe1 N1 90.0 9_553 11_553
N1 Fe1 O1W 90.000(2) 3 9_553
N1 Fe1 O1W 90.000(2) . 9_553
N1 Fe1 O1W 90.000(2) 9_553 9_553
N1 Fe1 O1W 90.000(2) 11_553 9_553
N1 Fe1 O1W 90.000(2) 3 .
N1 Fe1 O1W 90.000(2) . .
N1 Fe1 O1W 90.000(2) 9_553 .
N1 Fe1 O1W 90.000(2) 11_553 .
O1W Fe1 O1W 180.000(2) 9_553 .
F2 Si1 F2 90.0 . 11_564
F2 Si1 F2 90.0 . 3_655
F2 Si1 F2 180.0 11_564 3_655
F2 Si1 F2 180.0 . 9_664
F2 Si1 F2 90.0 11_564 9_664
F2 Si1 F2 90.0 3_655 9_664
F2 Si1 F1 90.000(1) . .
F2 Si1 F1 90.0 11_564 .
F2 Si1 F1 90.0 3_655 .
F2 Si1 F1 90.000(1) 9_664 .
F2 Si1 F1 90.000(1) . 9_664
F2 Si1 F1 90.0 11_564 9_664
F2 Si1 F1 90.0 3_655 9_664
F2 Si1 F1 90.000(1) 9_664 9_664
F1 Si1 F1 180.000(1) . 9_664
Si1 F1 Zn1 180.0 . .
C2 N1 C2 107.4(9) . 5_553
C2 N1 Fe1 126.3(4) . .
C2 N1 Fe1 126.3(4) 5_553 .
C6 N2 C6 46.6(10) 10_553 7_553
C6 N2 C6 99.5(11) 10_553 .
C6 N2 C6 118.6(11) 7_553 .
C6 N2 C6 118.6(11) 10_553 16
C6 N2 C6 99.5(11) 7_553 16
C6 N2 C6 46.6(10) . 16
C6 N2 Zn1 120.7(6) 10_553 .
C6 N2 Zn1 120.7(6) 7_553 .
C6 N2 Zn1 120.7(6) . .
C6 N2 Zn1 120.7(6) 16 .
C1 C1 C2 107.4(5) 5_553 .
C1 C1 H1A 126.2 5_553 .
C2 C1 H1A 126.4 . .
N1 C2 C3 125.4(7) . .
N1 C2 C1 108.9(7) . .
C3 C2 C1 125.7(8) . .
C2 C3 C2 126.5(10) . 7_553
C2 C3 C4 116.8(5) . .
C2 C3 C4 116.8(5) 7_553 .
C5 C4 C5 45.3(10) . 16
C5 C4 C5 100.9(11) . 10_553
C5 C4 C5 119.0(10) 16 10_553
C5 C4 C5 119.0(10) . 7_553
C5 C4 C5 100.9(11) 16 7_553
C5 C4 C5 45.3(10) 10_553 7_553
C5 C4 C3 120.5(5) . .
C5 C4 C3 120.5(5) 16 .
C5 C4 C3 120.5(5) 10_553 .
C5 C4 C3 120.5(5) 7_553 .
C5 C5 C4 67.4(5) 16 .
C5 C5 C6 89.4(7) 16 .
C4 C5 C6 117.7(9) . .
C5 C5 C6 53.4(5) 16 16
C4 C5 C6 98.5(8) . 16
C6 C5 C6 35.9(8) . 16
C5 C5 H5A 112.6 16 .
C4 C5 H5A 121.0 . .
C6 C5 H5A 121.3 . .
C6 C5 H5A 130.0 16 .
C6 C6 N2 66.7(5) 16 .
C6 C6 C5 90.6(7) 16 .
N2 C6 C5 123.5(10) . .
C6 C6 C5 53.4(5) 16 16
N2 C6 C5 101.8(8) . 16
C5 C6 C5 37.2(8) . 16
C6 C6 C6 90.000(1) 16 10_553
N2 C6 C6 40.3(5) . 10_553
C5 C6 C6 92.9(7) . 10_553
C5 C6 C6 92.3(5) 16 10_553
C6 C6 H6A 114.6 16 .
N2 C6 H6A 117.4 . .
C5 C6 H6A 119.1 . .
C5 C6 H6A 129.9 16 .
C6 C6 H6A 137.7 10_553 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 F1 2.099(9) .
Zn1 F1 2.099(9) 9_663
Zn1 N2 2.135(8) 9_663
Zn1 N2 2.135(8) .
Zn1 N2 2.135(8) 11_563
Zn1 N2 2.135(8) 3_655
Fe1 N1 2.064(9) 3
Fe1 N1 2.064(9) .
Fe1 N1 2.064(9) 9_553
Fe1 N1 2.064(9) 11_553
Fe1 O1W 2.15(2) 9_553
Fe1 O1W 2.15(2) .
Si1 F2 1.667(8) .
Si1 F2 1.667(8) 11_564
Si1 F2 1.667(8) 3_655
Si1 F2 1.667(8) 9_664
Si1 F1 1.754(9) .
Si1 F1 1.754(9) 9_664
N1 C2 1.372(10) .
N1 C2 1.372(10) 5_553
N2 C6 1.313(12) 10_553
N2 C6 1.313(12) 7_553
N2 C6 1.313(12) .
N2 C6 1.313(12) 16
C1 C1 1.357(17) 5_553
C1 C2 1.426(11) .
C1 H1A 0.9600 .
C2 C3 1.403(9) .
C3 C2 1.403(9) 7_553
C3 C4 1.496(14) .
C4 C5 1.391(12) .
C4 C5 1.391(12) 16
C4 C5 1.391(12) 10_553
C4 C5 1.391(12) 7_553
C5 C5 1.07(2) 16
C5 C6 1.422(15) .
C5 C6 1.771(15) 16
C5 H5A 0.9599 .
C6 C6 1.04(2) 16
C6 C5 1.771(15) 16
C6 C6 2.00(2) 10_553
C6 H6A 0.9600 .
