#------------------------------------------------------------------------------
#$Date: 2019-11-10 06:43:46 +0200 (Sun, 10 Nov 2019) $
#$Revision: 225735 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/55/4515584.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_4515584
loop_
_publ_author_name
'Leng, Fucheng'
'Liu, Hang'
'Ding, Meili'
'Lin, Qi-Pu'
'Jiang, Hai-Long'
_publ_section_title
;
 Boosting Photocatalytic Hydrogen Production of Porphyrinic MOFs: The
 Metal Location in Metalloporphyrin Matters
;
_journal_issue                   5
_journal_name_full               'ACS Catalysis'
_journal_page_first              4583
_journal_paper_doi               10.1021/acscatal.8b00764
_journal_volume                  8
_journal_year                    2018
_chemical_formula_moiety         '0.13(C96 H48 In4.36 N8 O18.01)'
_chemical_formula_sum            'C12 H6 In0.54 N O2.25'
_chemical_formula_weight         262.63
_space_group_crystal_system      orthorhombic
_space_group_IT_number           65
_space_group_name_Hall           '-C 2 2'
_space_group_name_H-M_alt        'C m m m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2017-10-25
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.0996(4)
_cell_length_b                   33.5115(18)
_cell_length_c                   16.7335(9)
_cell_measurement_reflns_used    9783
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      55.905
_cell_measurement_theta_min      5.835
_cell_volume                     3981.2(4)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0664
_diffrn_reflns_av_unetI/netI     0.0336
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22880
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.40
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.662
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    0.876
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fusiformis
_exptl_crystal_F_000             1037
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         4.074
_refine_diff_density_min         -1.284
_refine_diff_density_rms         0.225
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     95
_refine_ls_number_reflns         2262
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.0941
_refine_ls_R_factor_gt           0.0817
_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)+(0.0847P)²+130.2882P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2059
_refine_ls_wR_factor_ref         0.2155
_reflns_number_gt                1821
_reflns_number_total             2262
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cs8b00764_si_003.cif
_cod_data_source_block           1_pl
_cod_database_code               4515584
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
In2: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: In2(0.0225)
4.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C10(H10)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, z'
3 'x, -y, -z'
4 '-x, y, -z'
5 'x+1/2, y+1/2, z'
6 '-x+1/2, -y+1/2, z'
7 'x+1/2, -y+1/2, -z'
8 '-x+1/2, y+1/2, -z'
9 '-x, -y, -z'
10 'x, y, -z'
11 '-x, y, z'
12 'x, -y, z'
13 '-x+1/2, -y+1/2, -z'
14 'x+1/2, y+1/2, -z'
15 '-x+1/2, y+1/2, z'
16 'x+1/2, -y+1/2, 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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
In1 In 0.2500 0.2500 0.0000 0.0048(3) Uani 1 d . . 4 S T P
In2 In 0.0407(16) 0.0000 0.5000 0.029(3) Uiso 0.09 d . . 4 S TU P
O1 O 0.0000 0.2822(4) 0.0000 0.054(4) Uani 1 d . . 4 S T P
N1 N 0.0000 0.0000 0.3775(7) 0.028(3) Uani 1 d . . 4 S T P
N2 N 0.0000 0.0618(4) 0.5000 0.027(3) Uani 1 d . . 4 S T P
C1 C 0.0000 0.1954(3) 0.1114(6) 0.029(2) Uani 1 d . . 2 S T P
C2 C 0.0000 0.1639(3) 0.1745(6) 0.027(2) Uani 1 d . . 2 S T P
C3 C 0.1659(16) 0.1488(4) 0.2031(8) 0.077(4) Uani 1 d . . 1 . . .
H3 H 0.2799 0.1582 0.1833 0.092 Uiso 1 calc A . 1 R . .
C4 C 0.1646(17) 0.1197(4) 0.2611(8) 0.083(5) Uani 1 d A . 1 . . .
H4 H 0.2786 0.1102 0.2808 0.099 Uiso 1 calc . . 1 R . .
C5 C 0.0000 0.1044(3) 0.2906(6) 0.026(2) Uani 1 d . . 2 S T P
C6 C 0.0000 0.0201(3) 0.2452(6) 0.037(3) Uani 1 d . . 2 S T P
H6 H 0.0000 0.0366 0.2006 0.044 Uiso 1 calc . . 2 RS T P
C7 C 0.0000 0.0325(3) 0.3277(6) 0.030(2) Uani 1 d . . 2 S T P
C8 C 0.0000 0.0730(3) 0.3544(6) 0.028(2) Uani 1 d A . 2 S T P
C9 C 0.0000 0.0853(3) 0.4338(6) 0.029(2) Uani 1 d . . 2 S T P
C10 C 0.0000 0.1263(3) 0.4592(7) 0.038(3) Uani 1 d . . 2 S T P
H10 H 0.0000 0.1486 0.4263 0.046 Uiso 1 calc . . 2 RS T P
O2B O 0.1556(15) 0.2135(5) 0.0994(10) 0.018(4) Uiso 0.46(4) d A 1 1 . . .
O2A O 0.1494(16) 0.2019(5) 0.0757(10) 0.014(4) Uiso 0.42(4) d A 2 1 . . .
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'
In In -0.7276 1.3100 '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'
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
O1 In1 O1 180.0(6) 13 .
O1 In1 O2B 91.6(4) . 10
O1 In1 O2B 88.4(4) . 13
O1 In1 O2B 91.6(4) 13 6
O1 In1 O2B 91.6(4) 13 13
O1 In1 O2B 88.4(4) . 6
O1 In1 O2B 91.6(4) . .
O1 In1 O2B 88.4(4) 13 10
O1 In1 O2B 88.4(4) 13 .
O1 In1 O2A 84.0(4) 13 10
O1 In1 O2A 84.0(4) 13 .
O1 In1 O2A 84.0(4) . 13
O1 In1 O2A 96.0(4) . 10
O1 In1 O2A 96.0(4) 13 13
O1 In1 O2A 96.0(4) 13 6
O1 In1 O2A 84.0(4) . 6
O1 In1 O2A 96.0(4) . .
O2B In1 O2B 100.0(11) 6 13
O2B In1 O2B 80.0(11) 10 13
O2B In1 O2B 180.0(7) 13 .
O2B In1 O2B 80.0(11) 6 .
O2B In1 O2B 180.0(7) 6 10
O2B In1 O2B 100.0(11) 10 .
O2B In1 O2A 14.7(3) 6 6
O2B In1 O2A 14.7(3) . .
O2B In1 O2A 94.2(10) 10 13
O2B In1 O2A 165.3(3) 10 6
O2B In1 O2A 165.3(3) 6 10
O2B In1 O2A 85.8(10) 13 6
O2B In1 O2A 165.3(3) 13 .
O2B In1 O2A 14.7(3) 13 13
O2B In1 O2A 85.8(10) . 10
O2B In1 O2A 94.2(10) 13 10
O2B In1 O2A 85.8(10) 6 13
O2B In1 O2A 94.2(10) 6 .
O2B In1 O2A 14.7(3) 10 10
O2B In1 O2A 85.8(10) 10 .
O2B In1 O2A 165.3(3) . 13
O2B In1 O2A 94.2(10) . 6
O2A In1 O2A 108.6(11) 6 .
O2A In1 O2A 71.4(11) 10 .
O2A In1 O2A 180.0(6) . 13
O2A In1 O2A 180.0(6) 10 6
O2A In1 O2A 108.6(11) 10 13
O2A In1 O2A 71.4(11) 6 13
In2 In2 N1 82.0(3) 9_556 9_556
In2 In2 N1 82.0(3) 9_556 .
In2 In2 N2 82.0(3) 9_556 .
In2 In2 N2 82.0(3) 9_556 9_556
N1 In2 N1 163.9(6) . 9_556
N1 In2 N2 88.89(8) 9_556 9_556
N1 In2 N2 88.89(8) . .
N1 In2 N2 88.89(8) . 9_556
N1 In2 N2 88.89(8) 9_556 .
N2 In2 N2 164.1(6) 9_556 .
In1 O1 In1 117.5(6) 7_455 .
In2 N1 In2 16.1(6) . 9_556
C7 N1 In2 127.0(6) . .
C7 N1 In2 127.0(6) . 9_556
C7 N1 In2 127.0(6) 2 .
C7 N1 In2 127.0(6) 2 9_556
C7 N1 C7 105.2(12) 2 .
In2 N2 In2 15.9(6) 9_556 .
C9 N2 In2 125.1(6) 10_556 .
C9 N2 In2 125.1(6) 10_556 9_556
C9 N2 In2 125.1(6) . 9_556
C9 N2 In2 125.1(6) . .
C9 N2 C9 109.1(13) 10_556 .
O2B C1 C2 116.6(7) . .
O2B C1 C2 116.6(7) 11 .
O2B C1 O2B 119.9(14) . 11
O2A C1 C2 117.8(7) 11 .
O2A C1 C2 117.8(7) . .
O2A C1 O2B 25.6(6) 11 11
O2A C1 O2B 125.7(10) 11 .
O2A C1 O2B 25.6(6) . .
O2A C1 O2B 125.7(10) . 11
O2A C1 O2A 118.1(14) 11 .
C3 C2 C1 120.6(5) . .
C3 C2 C1 120.6(5) 11 .
C3 C2 C3 118.7(11) . 11
C2 C3 H3 119.9 . .
C2 C3 C4 120.2(10) . .
C4 C3 H3 119.9 . .
C3 C4 H4 119.1 . .
C5 C4 C3 121.7(10) . .
C5 C4 H4 119.1 . .
C4 C5 C4 117.4(11) 11 .
C4 C5 C8 121.3(6) . .
C4 C5 C8 121.3(6) 11 .
C6 C6 H6 126.6 2 .
C6 C6 C7 106.8(6) 2 .
C7 C6 H6 126.6 . .
N1 C7 C6 110.6(10) . .
N1 C7 C8 124.4(9) . .
C8 C7 C6 125.1(10) . .
C7 C8 C5 116.4(9) . .
C9 C8 C5 118.1(9) . .
C9 C8 C7 125.5(9) . .
N2 C9 C8 127.3(10) . .
N2 C9 C10 108.3(10) . .
C8 C9 C10 124.5(10) . .
C9 C10 H10 126.4 . .
C10 C10 C9 107.2(6) 10_556 .
C10 C10 H10 126.4 10_556 .
C1 O2B In1 131.0(10) . .
C1 O2A In1 134.0(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
In1 O1 2.077(7) 13
In1 O1 2.077(7) .
In1 O2B 2.171(10) .
In1 O2B 2.171(10) 10
In1 O2B 2.171(10) 6
In1 O2B 2.171(10) 13
In1 O2A 2.171(11) 10
In1 O2A 2.171(11) .
In1 O2A 2.171(11) 6
In1 O2A 2.171(11) 13
In2 In2 0.58(2) 9_556
In2 N1 2.071(12) 9_556
In2 N1 2.071(12) .
In2 N2 2.089(13) 9_556
In2 N2 2.089(13) .
O1 In1 2.077(7) 7_455
N1 In2 2.071(12) 9_556
N1 C7 1.371(13) .
N1 C7 1.371(13) 2
N2 In2 2.089(13) 9_556
N2 C9 1.359(13) .
N2 C9 1.359(13) 10_556
C1 C2 1.492(14) .
C1 O2B 1.276(13) .
C1 O2B 1.276(13) 11
C1 O2A 1.237(12) 11
C1 O2A 1.237(12) .
C2 C3 1.369(12) .
C2 C3 1.369(12) 11
C3 H3 0.9300 .
C3 C4 1.376(13) .
C4 H4 0.9300 .
C4 C5 1.368(12) .
C5 C4 1.368(12) 11
C5 C8 1.501(13) .
C6 C6 1.35(2) 2
C6 H6 0.9300 .
C6 C7 1.441(15) .
C7 C8 1.427(15) .
C8 C9 1.392(15) .
C9 C10 1.439(14) .
C10 C10 1.36(2) 10_556
C10 H10 0.9300 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
In2 In2 N1 C7 -96.1(3) 9_556 2
In2 In2 N1 C7 96.1(3) 9_556 .
In2 In2 N2 C9 -95.6(3) 9_556 .
In2 In2 N2 C9 95.6(3) 9_556 10_556
In2 N1 C7 C6 -169.9(4) 9_556 .
In2 N1 C7 C6 169.9(4) . .
In2 N1 C7 C8 -10.1(4) . .
In2 N1 C7 C8 10.1(4) 9_556 .
In2 N2 C9 C8 9.7(4) . .
In2 N2 C9 C8 -9.7(4) 9_556 .
In2 N2 C9 C10 170.3(4) 9_556 .
In2 N2 C9 C10 -170.3(4) . .
O1 In1 O1 In1 0.0 13 7_455
O1 In1 O2B C1 47.3(17) . .
O1 In1 O2B C1 -132.7(17) 13 .
O1 In1 O2A C1 -3.3(19) . .
O1 In1 O2A C1 176.7(19) 13 .
N1 In2 N1 In2 0.000(10) 9_556 9_556
N1 In2 N1 C7 96.1(3) 9_556 .
N1 In2 N1 C7 -96.1(3) 9_556 2
N1 In2 N2 In2 82.1(3) . 9_556
N1 In2 N2 In2 -82.1(3) 9_556 9_556
N1 In2 N2 C9 177.68(18) . 10_556
N1 In2 N2 C9 -177.68(18) 9_556 .
N1 In2 N2 C9 -13.6(5) . .
N1 In2 N2 C9 13.6(5) 9_556 10_556
N1 C7 C8 C5 180.000(1) . .
N1 C7 C8 C9 0.000(2) . .
N2 In2 N1 In2 82.1(3) 9_556 9_556
N2 In2 N1 In2 -82.1(3) . 9_556
N2 In2 N1 C7 -178.21(18) . 2
N2 In2 N1 C7 178.21(18) 9_556 .
N2 In2 N1 C7 14.0(6) . .
N2 In2 N1 C7 -14.0(6) 9_556 2
N2 In2 N2 In2 0.0 9_556 9_556
N2 In2 N2 C9 -95.6(3) 9_556 .
N2 In2 N2 C9 95.6(3) 9_556 10_556
N2 C9 C10 C10 0.000(2) . 10_556
C1 C2 C3 C4 -179.8(13) . .
C2 C1 O2B In1 163.4(11) . .
C2 C1 O2A In1 -164.7(13) . .
C2 C3 C4 C5 1(2) . .
C3 C2 C3 C4 -2(3) 11 .
C3 C4 C5 C4 -1(3) . 11
C3 C4 C5 C8 -179.4(13) . .
C4 C5 C8 C7 90.9(12) 11 .
C4 C5 C8 C7 -90.9(12) . .
C4 C5 C8 C9 89.1(12) . .
C4 C5 C8 C9 -89.1(12) 11 .
C5 C8 C9 N2 180.000(1) . .
C5 C8 C9 C10 0.000(2) . .
C6 C6 C7 N1 0.0 2 .
C6 C6 C7 C8 180.000(1) 2 .
C6 C7 C8 C5 0.000(1) . .
C6 C7 C8 C9 180.000(1) . .
C7 N1 C7 C6 0.0 2 .
C7 N1 C7 C8 180.000(1) 2 .
C7 C8 C9 N2 0.000(2) . .
C7 C8 C9 C10 180.000(2) . .
C8 C9 C10 C10 180.000(2) . 10_556
C9 N2 C9 C8 180.000(1) 10_556 .
C9 N2 C9 C10 0.000(2) 10_556 .
O2B In1 O1 In1 130.0(5) 13 7_455
O2B In1 O1 In1 -130.0(5) 6 7_455
O2B In1 O1 In1 -50.0(5) . 7_455
O2B In1 O1 In1 50.0(5) 10 7_455
O2B In1 O2B C1 135.3(19) 6 .
O2B In1 O2B C1 -44.7(19) 10 .
O2B In1 O2B C1 -157(100) 13 .
O2B In1 O2A C1 -110(2) 13 .
O2B In1 O2A C1 -95(2) 10 .
O2B In1 O2A C1 85(2) 6 .
O2B In1 O2A C1 70(2) . .
O2B C1 C2 C3 15.6(19) 11 11
O2B C1 C2 C3 166.4(15) . 11
O2B C1 C2 C3 -166.4(15) 11 .
O2B C1 C2 C3 -15.6(19) . .
O2B C1 O2B In1 -47(3) 11 .
O2B C1 O2A In1 15(3) 11 .
O2B C1 O2A In1 -71(2) . .
O2A In1 O1 In1 -144.1(5) 6 7_455
O2A In1 O1 In1 35.9(5) 10 7_455
O2A In1 O1 In1 144.1(5) 13 7_455
O2A In1 O1 In1 -35.9(5) . 7_455
O2A In1 O2B C1 131.4(17) 6 .
O2A In1 O2B C1 -48.6(17) 10 .
O2A In1 O2B C1 120(2) 13 .
O2A In1 O2B C1 -60(2) . .
O2A In1 O2A C1 158(100) 13 .
O2A In1 O2A C1 -97.7(19) 10 .
O2A In1 O2A C1 82.3(19) 6 .
O2A C1 C2 C3 -13(2) 11 11
O2A C1 C2 C3 13(2) . .
O2A C1 C2 C3 -164.8(15) . 11
O2A C1 C2 C3 164.8(15) 11 .
O2A C1 O2B In1 64(2) . .
O2A C1 O2B In1 -17(3) 11 .
O2A C1 O2A In1 44(3) 11 .
