Boosting photothermal conversion through array aggregation of metalloporphyrins in bismuth-based coordination frameworks.
He, Liang; He, Jing; Chen, Er-Xia; Lin, Qipu; Chemical science 15 (2024) 17498–17505; doi:10.1039/d4sc04063e

data_1572710
_publ_section_title
;
 Boosting photothermal conversion through array aggregation of
 metalloporphyrins in bismuth-based coordination frameworks.
;
_journal_issue                   42
_journal_name_full               'Chemical science'
_journal_page_first              17498
_journal_page_last               17505
_journal_paper_doi               10.1039/d4sc04063e
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'Bi2 C96 N8 Ni2 O16'
_chemical_formula_sum            'C96 Bi2 N8 Ni2 O16'
_chemical_formula_weight         2056.42
_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_Hall           'P 2 2ab'
_space_group_name_H-M_alt        'P 21 21 2'
_atom_sites_solution_primary     dual
_audit_creation_date             2024-05-17
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2024-05-20 deposited with the CCDC.	2024-09-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   41.7558(5)
_cell_length_b                   24.3040(3)
_cell_length_c                   9.26890(10)
_cell_measurement_reflns_used    20613
_cell_measurement_temperature    199.99(10)
_cell_measurement_theta_max      55.9200
_cell_measurement_theta_min      2.4350
_cell_volume                     9406.39(19)
_computing_cell_refinement       'CrysAlisPro 1.171.43.116a (Rigaku OD, 2024)'
_computing_data_collection
'CrysAlisPro system (CCD 43.116a 64-bit (release 22-03-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.116a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      199.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w   -123.00 -87.28   0.38    0.87    --  -69.92-108.00-101.00   94
  2  \w    -25.00  71.14   0.38    0.22    --   -1.25  77.00  90.00  253
  3  \w    -61.00   7.02   0.38    0.87    --  -69.92  26.00 160.00  179
  4  \w     -3.00  22.08   0.38    0.22    --   -1.25 -99.00   0.00   66
  5  \w     21.00  73.82   0.38    0.87    --   67.42-125.00 -60.00  139
  6  \w     39.00 105.88   0.38    0.87    --   67.42-107.00 164.00  176
  7  \w     79.00 131.82   0.38    0.87    --   67.42 125.00 -60.00  139
  8  \w     87.00 134.88   0.38    0.87    --   67.42 125.00   0.00  126
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0260582000
_diffrn_orient_matrix_UB_12      0.0318984000
_diffrn_orient_matrix_UB_13      -0.0091795000
_diffrn_orient_matrix_UB_21      -0.0170323000
_diffrn_orient_matrix_UB_22      -0.0431148000
_diffrn_orient_matrix_UB_23      -0.0470229000
_diffrn_orient_matrix_UB_31      -0.0076293000
_diffrn_orient_matrix_UB_32      -0.0127420000
_diffrn_orient_matrix_UB_33      0.1363416000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Ga K\a'
_diffrn_radiation_wavelength     1.3405
_diffrn_reflns_av_R_equivalents  0.0722
_diffrn_reflns_av_unetI/netI     0.0784
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            34582
_diffrn_reflns_point_group_measured_fraction_full 0.953
_diffrn_reflns_point_group_measured_fraction_max 0.915
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         56.122
_diffrn_reflns_theta_min         1.829
_diffrn_source                   'micro-focus metaljet'
_exptl_absorpt_coefficient_mu    7.316
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45798
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.116a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic dark brown'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_description       octahedral
_exptl_crystal_F_000             3928
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         5.304
_refine_diff_density_min         -1.696
_refine_diff_density_rms         0.238
_refine_ls_abs_structure_details
;
 Flack x determined using 5435 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.278(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1117
_refine_ls_number_reflns         17129
_refine_ls_number_restraints     2037
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0814
_refine_ls_R_factor_gt           0.0707
_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/[\s^2^(Fo^2^)+(0.1366P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1856
_refine_ls_wR_factor_ref         0.1920
_reflns_Friedel_coverage         0.719
_reflns_Friedel_fraction_full    0.902
_reflns_Friedel_fraction_max     0.853
_reflns_number_gt                14952
_reflns_number_total             17129
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc04063e2.cif
_cod_data_source_block           NiTCPP-Bi
_cod_depositor_comments
'Adding full bibliography for 1572709--1572710.cif.'
_cod_database_code               1572710
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_max   0.528
_shelx_estimated_absorpt_t_min   0.322
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
Uanis(C91) \\sim Ueq, Uanis(C92) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O8) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C92) \\sim Ueq, Uanis(C93) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(O13) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
2. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              61202
_shelx_hkl_checksum              43343
_shelx_fab_checksum              92479
_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 3.955
_oxdiff_exptl_absorpt_empirical_full_min 0.232