#------------------------------------------------------------------------------
#$Date: 2023-10-06 03:51:02 +0300 (Fri, 06 Oct 2023) $
#$Revision: 286810 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/72/7247253.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_7247253
loop_
_publ_author_name
'Dou, Chang-Xun'
'Tian, Xu-Ke'
'Chen, Ying-Jun'
'Yin, Pei-Pei'
'Guo, Jia-Hui'
'Yang, Xiao-Gang'
'Guo, Yu-Ming'
'Ma, Lu-Fang'
_publ_section_title
;
 Fast photocatalytic degradation of rhodamine B using indium-porphyrin
 based cationic MOF under visible light irradiation.
;
_journal_issue                   37
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              25139
_journal_page_last               25145
_journal_paper_doi               10.1039/d3cp03255h
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         '0.5(C80 H48 In2 N16), N O3'
_chemical_formula_sum            'C40 H0.5 In N9 O3'
_chemical_formula_weight         769.81
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-06-13
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-06-13 deposited with the CCDC.	2023-08-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.112(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.7675(3)
_cell_length_b                   13.1064(4)
_cell_length_c                   11.8764(4)
_cell_measurement_reflns_used    4589
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.2230
_cell_measurement_theta_min      3.8180
_cell_volume                     1808.58(10)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0584
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.842
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -14.00  24.00   1.00    7.62    --  -13.64 -99.00 -90.00   38
  2  ω    -47.00  22.00   1.00    7.62    --   15.05 -57.00-120.00   69
  3  ω    -38.00  69.00   1.00    7.62    --   15.05   0.00  60.00  107
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0238864000
_diffrn_orient_matrix_UB_12      -0.0002510000
_diffrn_orient_matrix_UB_13      0.0586827000
_diffrn_orient_matrix_UB_21      -0.0224471000
_diffrn_orient_matrix_UB_22      -0.0496711000
_diffrn_orient_matrix_UB_23      0.0055298000
_diffrn_orient_matrix_UB_31      0.0515403000
_diffrn_orient_matrix_UB_32      -0.0214766000
_diffrn_orient_matrix_UB_33      -0.0134434000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.842
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8074
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.842
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.336
_diffrn_reflns_theta_min         3.475
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.704
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98474
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark violet'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_description       block
_exptl_crystal_F_000             753
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.151
_refine_diff_density_min         -0.434
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         3802
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      1.185
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0390
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0425P)²+3.3096P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1062
_refine_ls_wR_factor_ref         0.1122
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3114
_reflns_number_total             3802
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cp03255h2.cif
_cod_data_source_block           t67
_cod_depositor_comments          'Adding full bibliography for 7247253.cif.'
_cod_original_formula_sum        'C40 H0.50 In N9 O3'
_cod_database_code               7247253
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         C1H1N1O1In1
_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_max   0.872
_shelx_estimated_absorpt_t_min   0.844
_reflns_odcompleteness_completeness 99.71
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.30
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 N5-O2 = N5-O3
 1.25 with sigma of 0.02
 O2-O3
 2.1 with sigma of 0.02
3. Rigid bond restraints
 N5, O1, O2, O3
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
4. Uiso/Uaniso restraints and constraints
Uanis(N5) \\sim Ueq, Uanis(O1) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(O3) \\sim
Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
5. Others
 Fixed Sof: O1(0.5) O2(0.5) O3(0.5) N5(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C13(H13),
 C14(H14), C18(H18), C19(H19)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.069
_oxdiff_exptl_absorpt_empirical_full_min 0.968
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
In1 In 0.5000 0.5000 0.5000 0.01800(12) Uani 1 2 d S T P . .
N1 N 0.8827(5) 0.4082(5) 0.0333(5) 0.0898(18) Uani 1 1 d . . . . .
N2 N 0.1286(2) 0.8894(2) 0.1161(3) 0.0260(7) Uani 1 1 d . . . . .
N3 N 0.5189(2) 0.5767(2) 0.3461(2) 0.0232(6) Uani 1 1 d . . . . .
N4 N 0.3620(2) 0.5972(2) 0.5209(2) 0.0214(6) Uani 1 1 d . . . . .
C1 C 0.8107(6) 0.3396(5) 0.0622(5) 0.082(2) Uani 1 1 d . . . . .
H1 H 0.8072 0.2764 0.0262 0.098 Uiso 1 1 calc R . . . .
C2 C 0.7396(5) 0.3562(4) 0.1436(4) 0.0564(14) Uani 1 1 d . . . . .
H2 H 0.6897 0.3053 0.1602 0.068 Uiso 1 1 calc R . . . .
C3 C 0.7439(3) 0.4484(3) 0.1991(3) 0.0356(9) Uani 1 1 d . . . . .
C4 C 0.8179(5) 0.5212(4) 0.1689(5) 0.0575(14) Uani 1 1 d . . . . .
H4 H 0.8227 0.5852 0.2032 0.069 Uiso 1 1 calc R . . . .
C5 C 0.8858(6) 0.4975(5) 0.0862(6) 0.080(2) Uani 1 1 d . . . . .
H5 H 0.9359 0.5471 0.0671 0.096 Uiso 1 1 calc R . . . .
C6 C 0.0924(3) 0.8006(3) 0.1520(4) 0.0353(9) Uani 1 1 d . . . . .
H6 H 0.0165 0.7814 0.1272 0.042 Uiso 1 1 calc R . . . .
C7 C 0.1618(3) 0.7357(3) 0.2240(4) 0.0367(10) Uani 1 1 d . . . . .
H7 H 0.1327 0.6743 0.2465 0.044 Uiso 1 1 calc R . . . .
C8 C 0.2749(3) 0.7623(3) 0.2626(3) 0.0275(8) Uani 1 1 d . . . . .
C9 C 0.3129(4) 0.8542(3) 0.2268(4) 0.0462(12) Uani 1 1 d . . . . .
H9 H 0.3881 0.8755 0.2515 0.055 Uiso 1 1 calc R . . . .
C10 C 0.2377(4) 0.9145(3) 0.1534(4) 0.0436(11) Uani 1 1 d . . . . .
H10 H 0.2650 0.9759 0.1289 0.052 Uiso 1 1 calc R . . . .
C11 C 0.6725(3) 0.4672(3) 0.2915(3) 0.0272(8) Uani 1 1 d . . . . .
C12 C 0.5890(3) 0.5443(3) 0.2712(3) 0.0271(8) Uani 1 1 d . . . . .
C13 C 0.5562(4) 0.5994(4) 0.1664(4) 0.0416(11) Uani 1 1 d . . . . .
H13 H 0.5901 0.5932 0.1011 0.050 Uiso 1 1 calc R . . . .
C14 C 0.4679(4) 0.6614(3) 0.1790(3) 0.0393(10) Uani 1 1 d . . . . .
H14 H 0.4304 0.7058 0.1243 0.047 Uiso 1 1 calc R . . . .
C15 C 0.4420(3) 0.6464(3) 0.2922(3) 0.0266(8) Uani 1 1 d . . . . .
C16 C 0.3509(3) 0.6910(3) 0.3391(3) 0.0263(8) Uani 1 1 d . . . . .
C17 C 0.3159(3) 0.6705(3) 0.4447(3) 0.0245(8) Uani 1 1 d . . . . .
C18 C 0.2250(4) 0.7200(3) 0.4915(4) 0.0418(11) Uani 1 1 d . . . . .
H18 H 0.1789 0.7727 0.4578 0.050 Uiso 1 1 calc R . . . .
C19 C 0.2185(4) 0.6762(3) 0.5932(4) 0.0398(10) Uani 1 1 d . . . . .
H19 H 0.1674 0.6938 0.6421 0.048 Uiso 1 1 calc R . . . .
C20 C 0.3042(3) 0.5979(3) 0.6126(3) 0.0265(8) Uani 1 1 d . . . . .
O1 O 1.0340(7) 0.5426(7) 0.3867(7) 0.072(2) Uani 0.5 1 d . U . . .
O2 O 0.9544(8) 0.6881(8) 0.3573(10) 0.107(3) Uani 0.5 1 d D U . . .
O3 O 0.9273(9) 0.6193(9) 0.4866(9) 0.119(3) Uani 0.5 1 d D U . . .
N5 N 0.9700(9) 0.6143(9) 0.4166(9) 0.074(2) Uani 0.5 1 d D U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
H H 0.0000 0.0000 '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 In1 N2 180.00(11) 2_545 4_676 ?
N3 In1 N2 93.80(11) . 4_676 ?
N3 In1 N2 86.20(11) . 2_545 ?
N3 In1 N2 86.20(11) 3_666 4_676 ?
N3 In1 N2 93.80(11) 3_666 2_545 ?
N3 In1 N3 180.0 . 3_666 ?
N4 In1 N2 89.71(11) . 4_676 ?
N4 In1 N2 90.29(11) . 2_545 ?
N4 In1 N2 89.71(11) 3_666 2_545 ?
N4 In1 N2 90.29(11) 3_666 4_676 ?
N4 In1 N3 89.85(11) 3_666 . ?
N4 In1 N3 90.15(11) . . ?
N4 In1 N3 90.15(11) 3_666 3_666 ?
N4 In1 N3 89.85(11) . 3_666 ?
N4 In1 N4 180.00(9) 3_666 . ?
C1 N1 C5 116.7(5) . . ?
C6 N2 In1 120.8(2) . 2 ?
C10 N2 In1 122.3(3) . 2 ?
C10 N2 C6 116.7(3) . . ?
C12 N3 In1 124.4(2) . . ?
C15 N3 In1 124.4(2) . . ?
C15 N3 C12 108.9(3) . . ?
C17 N4 In1 125.3(2) . . ?
C17 N4 C20 109.0(3) . . ?
C20 N4 In1 125.8(2) . . ?
N1 C1 C2 123.8(6) . . ?
C3 C2 C1 119.3(5) . . ?
C2 C3 C4 117.5(4) . . ?
C2 C3 C11 120.8(4) . . ?
C4 C3 C11 121.7(4) . . ?
C3 C4 C5 119.0(5) . . ?
N1 C5 C4 123.6(5) . . ?
N2 C6 C7 123.3(4) . . ?
C6 C7 C8 119.7(4) . . ?
C7 C8 C16 119.7(3) . . ?
C9 C8 C7 117.5(4) . . ?
C9 C8 C16 122.8(3) . . ?
C8 C9 C10 119.1(4) . . ?
N2 C10 C9 123.6(4) . . ?
C12 C11 C3 116.7(3) . . ?
C12 C11 C20 127.9(3) . 3_666 ?
C20 C11 C3 115.4(3) 3_666 . ?
N3 C12 C11 126.0(3) . . ?
N3 C12 C13 107.4(3) . . ?
C11 C12 C13 126.5(3) . . ?
C14 C13 C12 108.2(4) . . ?
C13 C14 C15 107.6(3) . . ?
N3 C15 C14 107.8(3) . . ?
N3 C15 C16 125.3(3) . . ?
C16 C15 C14 126.8(3) . . ?
C15 C16 C8 116.0(3) . . ?
C17 C16 C8 115.4(3) . . ?
C17 C16 C15 128.4(3) . . ?
N4 C17 C16 125.5(3) . . ?
N4 C17 C18 107.6(3) . . ?
C16 C17 C18 126.9(3) . . ?
C19 C18 C17 107.8(3) . . ?
C18 C19 C20 108.1(3) . . ?
N4 C20 C11 125.3(3) . 3_666 ?
N4 C20 C19 107.6(3) . . ?
C11 C20 C19 127.1(3) 3_666 . ?
O2 N5 O1 118.0(11) . . ?
O3 N5 O1 130.0(14) . . ?
O3 N5 O2 112.0(13) . . ?
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
In1 N2 2.373(3) 4_676 ?
In1 N2 2.373(3) 2_545 ?
In1 N3 2.128(3) 3_666 ?
In1 N3 2.128(3) . ?
In1 N4 2.109(3) 3_666 ?
In1 N4 2.109(3) . ?
N1 C1 1.318(8) . ?
N1 C5 1.326(8) . ?
N2 In1 2.373(3) 2 ?
N2 C6 1.332(5) . ?
N2 C10 1.331(5) . ?
N3 C12 1.373(4) . ?
N3 C15 1.371(4) . ?
N4 C17 1.371(4) . ?
N4 C20 1.372(4) . ?
C1 C2 1.392(7) . ?
C2 C3 1.374(6) . ?
C3 C4 1.378(7) . ?
C3 C11 1.505(5) . ?
C4 C5 1.395(7) . ?
C6 C7 1.378(5) . ?
C7 C8 1.382(5) . ?
C8 C9 1.374(6) . ?
C8 C16 1.497(5) . ?
C9 C10 1.388(6) . ?
C11 C12 1.403(5) . ?
C11 C20 1.415(5) 3_666 ?
C12 C13 1.439(5) . ?
C13 C14 1.346(6) . ?
C14 C15 1.438(5) . ?
C15 C16 1.411(5) . ?
C16 C17 1.407(5) . ?
C17 C18 1.436(5) . ?
C18 C19 1.350(6) . ?
C19 C20 1.431(5) . ?
C20 C11 1.415(5) 3_666 ?
O1 N5 1.289(12) . ?
O2 N5 1.193(11) . ?
O3 N5 1.040(10) . ?
