#------------------------------------------------------------------------------
#$Date: 2021-02-26 00:15:48 +0200 (Fri, 26 Feb 2021) $
#$Revision: 262237 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/85/4518504.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_4518504
loop_
_publ_author_name
'Wang, Yefei'
'Zhou, Zhen'
'Zhao, Liang'
'He, Cheng'
'Sun, Wenlong'
'Duan, Chunying'
_publ_section_title
;
 Ir-Porphyrin-Based Metal-Organic Framework as a Dual Metallo- and
 Photocatalyst for Inert Alkyl C(sp³)-H Bond Activation
 and Direct Functionalization.
;
_journal_name_full               'ACS applied materials & interfaces'
_journal_paper_doi               10.1021/acsami.0c22276
_journal_year                    2021
_chemical_formula_sum            'C144 H86 Cl Ir3 N12 Ni6 O32'
_chemical_formula_weight         3460.55
_space_group_crystal_system      hexagonal
_space_group_IT_number           191
_space_group_name_Hall           '-P 6 2'
_space_group_name_H-M_alt        'P 6/m m m'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   31.7187(8)
_cell_length_b                   31.7187(8)
_cell_length_c                   16.8606(5)
_cell_measurement_reflns_used    9547
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.467
_cell_measurement_theta_min      2.225
_cell_volume                     14690.4(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1041
_diffrn_reflns_av_unetI/netI     0.0478
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            88328
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.224
_exptl_absorpt_coefficient_mu    0.888
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    0.391
_exptl_crystal_description       block
_exptl_crystal_F_000             1706
_refine_diff_density_max         3.210
_refine_diff_density_min         -4.636
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.155
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     102
_refine_ls_number_reflns         4886
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.158
_refine_ls_R_factor_all          0.1215
_refine_ls_R_factor_gt           0.0965
_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)+(0.1588P)²+19.7097P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2792
_refine_ls_wR_factor_ref         0.2953
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3636
_reflns_number_total             4886
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            am0c22276_si_001.cif
_cod_data_source_block           Ni-TCPP(Ir)
_cod_original_cell_volume        14690.4(9)
_cod_database_code               4518504
_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.
;
_shelxl_version_number           2014-3
_platon_squeeze_void_probe_radius 1.20
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z'
'y, -x+y, z'
'x-y, x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'-y, -x, -z'
'-x+y, y, -z'
'x, x-y, -z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z'
'-y, x-y, -z'
'-x+y, -x, -z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'y, x, z'
'x-y, -y, z'
'-x, -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_assembly
_atom_site_disorder_group
Ir1 Ir 0.0000 0.5000 0.5000 0.0878(5) Uani 1 8 d S T P . .
Ni1 Ni -0.29719(3) 0.40562(6) 0.0000 0.0596(5) Uani 1 4 d S T P . .
O1 O -0.3333 0.3333 0.0000 0.056(3) Uani 1 12 d S T P . .
H1O H -0.3341 0.3428 -0.0463 0.085 Uiso 0.0833 1 calc R U P . .
O3W O -0.2589(3) 0.4823(5) 0.0000 0.103(4) Uani 1 4 d S T P . .
H3WA H -0.2639 0.5123 0.0376 0.154 Uiso 0.25 1 d R U P . .
H3WB H -0.2245 0.5121 -0.0395 0.154 Uiso 0.25 1 d R U P . .
C5 C -0.0242(4) 0.4879(2) 0.2503(7) 0.127(7) Uani 1 2 d S T P . .
H5 H -0.0445 0.4777 0.2047 0.152 Uiso 1 2 calc R U P . .
N1 N 0.0000 0.5000 0.3797(6) 0.063(3) Uani 1 4 d S TU P . .
O2 O -0.25022(18) 0.4101(2) 0.0869(3) 0.0787(14) Uani 1 1 d . . . . .
C6 C -0.1259(4) 0.43707(18) 0.2929(6) 0.091(4) Uani 1 2 d S T P . .
C10 C -0.2359(3) 0.38207(17) 0.1088(5) 0.070(3) Uani 1 2 d S T P . .
C9 C -0.1987(3) 0.40065(17) 0.1742(6) 0.069(3) Uani 1 2 d S T P . .
Cl1 Cl 0.0000 0.5710(6) 0.5000 0.058(4) Uani 0.1667 4 d S TU P . .
C1 C -0.1548(4) 0.42258(19) 0.4618(6) 0.101(4) Uani 1 2 d S T P . .
H1 H -0.1827 0.4087 0.4284 0.121 Uiso 1 2 calc R U P . .
C3 C -0.0887(3) 0.45564(17) 0.3557(6) 0.087(4) Uani 1 2 d S T P . .
C8 C -0.1793(4) 0.4467(4) 0.2023(7) 0.122(4) Uani 1 1 d . . . . .
H8 H -0.1901 0.4673 0.1808 0.146 Uiso 1 1 calc R U . . .
C2 C -0.1036(3) 0.44821(17) 0.4359(6) 0.091(4) Uani 1 2 d S T P . .
N2 N -0.0739(3) 0.46306(16) 0.5000 0.087(4) Uani 1 4 d S T P . .
C7 C -0.1434(4) 0.4650(5) 0.2626(7) 0.131(4) Uani 1 1 d . . . . .
H7 H -0.1315 0.4971 0.2820 0.157 Uiso 1 1 calc R U . . .
C4 C -0.0404(4) 0.47978(19) 0.3317(6) 0.093(4) Uani 1 2 d S T P . .
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 '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'
Ni Ni 0.3393 1.1124 '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'
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
_geom_angle_publ_flag
N2 Ir1 N2 180.0 13_566 . ?
N2 Ir1 N1 90.000(2) 13_566 13_566 ?
N2 Ir1 N1 90.000(2) . 13_566 ?
N2 Ir1 N1 90.000(2) 13_566 . ?
N2 Ir1 N1 90.000(2) . . ?
N1 Ir1 N1 180.0 13_566 . ?
N2 Ir1 Cl1 90.000(2) 13_566 . ?
N2 Ir1 Cl1 90.000(1) . . ?
N1 Ir1 Cl1 90.000(1) 13_566 . ?
N1 Ir1 Cl1 90.000(1) . . ?
N2 Ir1 Cl1 90.000(1) 13_566 13_566 ?
N2 Ir1 Cl1 90.000(2) . 13_566 ?
N1 Ir1 Cl1 90.000(1) 13_566 13_566 ?
N1 Ir1 Cl1 90.000(1) . 13_566 ?
Cl1 Ir1 Cl1 180.0 . 13_566 ?
O1 Ni1 O2 93.47(16) . 11_455 ?
O1 Ni1 O2 93.47(16) . 20_455 ?
O2 Ni1 O2 91.6(3) 11_455 20_455 ?
O1 Ni1 O2 93.47(16) . 16 ?
O2 Ni1 O2 88.0(3) 11_455 16 ?
O2 Ni1 O2 173.1(3) 20_455 16 ?
O1 Ni1 O2 93.47(16) . . ?
O2 Ni1 O2 173.1(3) 11_455 . ?
O2 Ni1 O2 88.0(3) 20_455 . ?
O2 Ni1 O2 91.6(3) 16 . ?
O1 Ni1 O3W 180.0 . . ?
O2 Ni1 O3W 86.53(16) 11_455 . ?
O2 Ni1 O3W 86.53(16) 20_455 . ?
O2 Ni1 O3W 86.53(16) 16 . ?
O2 Ni1 O3W 86.53(16) . . ?
Ni1 O1 Ni1 120.0 3_455 2_565 ?
Ni1 O1 Ni1 120.000(1) 3_455 . ?
Ni1 O1 Ni1 120.000(1) 2_565 . ?
C5 C5 C4 108.0(6) 4_565 . ?
C4 N1 C4 107.8(12) 4_565 . ?
C4 N1 Ir1 126.1(6) 4_565 . ?
C4 N1 Ir1 126.1(6) . . ?
C10 O2 Ni1 132.8(5) . . ?
C7 C6 C7 117.7(11) 21_565 . ?
C7 C6 C3 121.2(6) 21_565 . ?
C7 C6 C3 121.2(6) . . ?
O2 C10 O2 128.4(8) . 21_565 ?
O2 C10 C9 115.7(4) . . ?
O2 C10 C9 115.7(4) 21_565 . ?
C8 C9 C8 116.4(10) . 21_565 ?
C8 C9 C10 121.6(5) . . ?
C8 C9 C10 121.6(5) 21_565 . ?
C1 C1 C2 107.3(6) 16_556 . ?
C4 C3 C2 123.8(9) . . ?
C4 C3 C6 117.0(9) . . ?
C2 C3 C6 119.2(9) . . ?
C9 C8 C7 122.2(10) . . ?
N2 C2 C3 126.1(9) . . ?
N2 C2 C1 109.8(8) . . ?
C3 C2 C1 124.1(9) . . ?
C2 N2 C2 105.9(10) . 16_556 ?
C2 N2 Ir1 127.0(5) . . ?
C2 N2 Ir1 127.0(5) 16_556 . ?
C6 C7 C8 120.7(11) . . ?
C3 C4 N1 127.0(10) . . ?
C3 C4 C5 125.0(9) . . ?
N1 C4 C5 108.1(9) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 N2 2.029(9) 13_566 ?
Ir1 N2 2.029(9) . ?
Ir1 N1 2.029(10) 13_566 ?
Ir1 N1 2.029(10) . ?
Ir1 Cl1 2.25(2) . ?
Ir1 Cl1 2.25(2) 13_566 ?
Ni1 O1 1.9857(18) . ?
Ni1 O2 2.043(5) 11_455 ?
Ni1 O2 2.043(5) 20_455 ?
Ni1 O2 2.043(5) 16 ?
Ni1 O2 2.043(5) . ?
Ni1 O3W 2.105(14) . ?
O1 Ni1 1.9856(18) 3_455 ?
O1 Ni1 1.9856(18) 2_565 ?
C5 C5 1.33(2) 4_565 ?
C5 C4 1.442(16) . ?
N1 C4 1.374(12) 4_565 ?
N1 C4 1.374(12) . ?
O2 C10 1.241(6) . ?
C6 C7 1.359(12) 21_565 ?
C6 C7 1.359(12) . ?
C6 C3 1.470(14) . ?
C10 O2 1.241(6) 21_565 ?
C10 C9 1.503(12) . ?
C9 C8 1.354(11) . ?
C9 C8 1.354(11) 21_565 ?
C1 C1 1.29(2) 16_556 ?
C1 C2 1.474(14) . ?
C3 C4 1.387(14) . ?
C3 C2 1.412(14) . ?
C8 C7 1.416(12) . ?
C2 N2 1.355(11) . ?
N2 C2 1.355(11) 16_556 ?
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 -0.003 -0.002 -0.008 12217 1147 ' '
