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_1572709
_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         'C96 H50 Bi2 Co2 N8 O18'
_chemical_formula_sum            'C96 H49 Bi2 Co2 N8 O16'
_chemical_formula_weight         2106.25
_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_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-01-20
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2024-01-20 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                   41.3673(6)
_cell_length_b                   24.2477(3)
_cell_length_c                   9.2397(2)
_cell_measurement_reflns_used    18688
_cell_measurement_temperature    100
_cell_measurement_theta_max      55.6650
_cell_measurement_theta_min      4.0450
_cell_volume                     9268.0(3)
_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 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_temperature      100
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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    104.00 142.00   0.38    0.26    --   67.97  94.00 148.00  100
  2  \w     -5.00  34.14   0.38    0.26    --   67.97 -44.00 144.00  103
  3  \w     48.00  86.00   0.38    0.26    --   67.97 -77.00 -30.00  100
  4  \w     24.00  49.46   0.38    0.26    --   67.97 -90.00 -63.00   67
  5  \w     -4.00  42.36   0.38    0.26    --   67.97 -77.00 -30.00  122
  6  \w    -33.00  14.12   0.38    0.06    --   -1.17 -90.00 -63.00  124
  7  \w     -7.00  33.28   0.38    0.06    --   -1.17 -99.00 150.00  106
  8  \w   -135.00 -80.28   0.38    0.26    --  -70.31-125.00 120.00  144
  9  \w   -146.00-105.72   0.38    0.26    --  -70.31 -99.00  90.00  106
 10  \w   -144.00 -97.64   0.38    0.26    --  -70.31 -90.00 -63.00  122
 11  \w   -118.00 -87.22   0.38    0.26    --  -70.31-125.00 -90.00   81
;
_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      0.0293398000
_diffrn_orient_matrix_UB_12      0.0033341000
_diffrn_orient_matrix_UB_13      -0.0605720000
_diffrn_orient_matrix_UB_21      -0.0033486000
_diffrn_orient_matrix_UB_22      -0.0512304000
_diffrn_orient_matrix_UB_23      -0.0520965000
_diffrn_orient_matrix_UB_31      -0.0132705000
_diffrn_orient_matrix_UB_32      0.0203623000
_diffrn_orient_matrix_UB_33      -0.1209250000
_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  0.0394
_diffrn_reflns_av_unetI/netI     0.0479
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            34265
_diffrn_reflns_point_group_measured_fraction_full 0.932
_diffrn_reflns_point_group_measured_fraction_max 0.932
_diffrn_reflns_theta_full        52.927
_diffrn_reflns_theta_max         52.927
_diffrn_reflns_theta_min         2.441
_diffrn_source                   'micro-focus metaljet'
_exptl_absorpt_coefficient_mu    7.174
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45764
_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            'metallic dark brown'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_description       block
_exptl_crystal_F_000             4116
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         3.080
_refine_diff_density_min         -1.370
_refine_diff_density_rms         0.185
_refine_ls_abs_structure_details
;
 Flack x determined using 5240 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.441(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1041
_refine_ls_number_reflns         15202
_refine_ls_number_restraints     2143
_refine_ls_restrained_S_all      14.763
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0607
_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/[\s^2^(Fo^2^)+(0.0773P)^2^+79.1938P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1525
_refine_ls_wR_factor_ref         0.1545
_reflns_Friedel_coverage         0.689
_reflns_Friedel_fraction_full    0.851
_reflns_Friedel_fraction_max     0.851
_reflns_number_gt                14227
_reflns_number_total             15202
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc04063e2.cif
_cod_data_source_block           CoTCPP-Bi
_cod_depositor_comments
'Adding full bibliography for 1572709--1572710.cif.'
_cod_database_code               1572709
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_max   0.328
_shelx_estimated_absorpt_t_min   0.328
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 C6-C5 = C6-C7
 1.3 with sigma of 0.01
 O13-C92 = O14-C92
 1.26 with sigma of 0.02
 C92-C93
 1.5 with sigma of 0.02
 O15-C94 = O16-C94
 1.26 with sigma of 0.02
 C94-C95
 1.5 with sigma of 0.02
 C93-C92
 1.5 with sigma of 0.001
 O14_$1-O16
 2.9 with sigma of 0.02
 O8-O16_$1
 3 with sigma of 0.02
 O16-O8_$2
 3 with sigma of 0.01
 O16-O14_$1
 3 with sigma of 0.01
 O17-O1
 1.3 with sigma of 0.02
 O10-O12
 3 with sigma of 0.01
 O12-O10_$4
 3 with sigma of 0.01
 O13-O14
 2.19 with sigma of 0.04
 O13-C93
 2.38 with sigma of 0.04
 O14-C93
 2.39 with sigma of 0.04
 O15-O16
 2.19 with sigma of 0.04
 O15-C95
 2.38 with sigma of 0.04
 O16-C95
 2.39 with sigma of 0.04
 C92-O13 \\sim C92-O14
 with sigma of 0.02
 O13-C93 \\sim C93-O14
 with sigma of 0.04
 C94-O15 \\sim C94-O16
 with sigma of 0.02
 O15-C95 \\sim C95-O16
 with sigma of 0.04
3. Restrained planarity
 O13, O14, C92, C93
 with sigma of 0.1
 O15, O16, C94, C95
 with sigma of 0.1
4. 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(C85) \\sim Ueq, Uanis(C86) \\sim Ueq, Uanis(C87) \\sim Ueq, Uanis(C88)
\\sim Ueq, Uanis(C89) \\sim Ueq, Uanis(O13) \\sim Ueq, Uanis(O14) \\sim Ueq,
Uanis(C92) \\sim Ueq, Uanis(C93) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C48) \\sim Ueq, Uanis(C82) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C35) \\sim Ueq, Uanis(C36) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C49) \\sim Ueq, Uanis(C49) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C26) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O12) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
5. 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
6.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C9(H9), C10(H10), C12(H12), C13(H13),
 C16(H16), C24(H24), C25(H25), C27(H27), C28(H28), C33(H33), C35(H35), C36(H36),
  C38(H38), C39(H39), C40(H40), C43(H43), C44(H44), C46(H46), C47(H47),
 C1A(H1A), C49(H49), C51(H51), C52(H52), C53(H53), C56(H56), C57(H57), C59(H59),
  C60(H60), C64(H64), C69(H69), C74(H74), C76(H76), C77(H77), C78(H78),
 C79(H79), C80(H80), C82(H82), C83(H83), C84(H84), C89(H89), C86(H86), C87(H87),
  C88(H88), C90(H90)
6.b Fitted hexagon refined as free rotating group:
 C2(C3,C4,C5,C6,C7), C8(C9,C10,C11,C12,C13), C34(C35,C36,C37,C38,C39), C42(C43,
 C44,C45,C46,C47), C48(C1A,C49,C50,C51,C52), C55(C56,C57,C58,C59,C60), C89(C85,
 C86,C87,C93,C88)
6.c Tetrahedral OH refined with riding coordinates:
 O17(H17), O18(H18)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              41476
_shelx_hkl_checksum              3167
_shelx_fab_checksum              15360
_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 2.025
_oxdiff_exptl_absorpt_empirical_full_min 0.525