Ionic liquid induced highly dense assembly of porphyrin in MOF nanosheets for photodynamic therapy.
Qin, Jian-Hua; Zhang, Hua; Sun, Pengfei; Huang, Ya-Dan; Shen, Qingming; Yang, Xiao-Gang; Ma, Lu-Fang; Dalton transactions (Cambridge, England : 2003) 49 (2020) 17772–17778; doi:10.1039/d0dt03031g

data_7705803
_publ_section_title
;
 Ionic liquid induced highly dense assembly of porphyrin in MOF nanosheets
 for photodynamic therapy.
;
_journal_issue                   48
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17772
_journal_page_last               17778
_journal_paper_doi               10.1039/d0dt03031g
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C96 H60 Ca3 N8 O20'
_chemical_formula_sum            'C96 H60 Ca3 N8 O20'
_chemical_formula_weight         1765.76
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2020-03-08
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2018.07.26 svn.r3523 for OlexSys, GUI svn.r5532)
;
_audit_update_record
;
2020-06-08 deposited with the CCDC.	2020-11-16 downloaded from the CCDC.
;
_cell_angle_alpha                74.789(6)
_cell_angle_beta                 70.647(7)
_cell_angle_gamma                76.008(6)
_cell_formula_units_Z            1
_cell_length_a                   11.9690(9)
_cell_length_b                   15.4198(10)
_cell_length_c                   17.4200(14)
_cell_measurement_reflns_used    6509
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.7370
_cell_measurement_theta_min      3.5670
_cell_volume                     2884.4(4)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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 0.996
_diffrn_measured_fraction_theta_max 0.856
_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    -66.00   1.00   1.00   30.00    --  -13.80 122.00 103.72   67
  2  \w    -20.00  17.00   1.00   30.00    --  -13.80  19.00   0.00   37
  3  \w    -70.00  -5.00   1.00   30.00    --  -13.80 129.00-166.49   65
  4  \w    -82.00  -7.00   1.00   30.00    --  -13.80 -38.00 120.00   75
  5  \w    -81.00  -6.00   1.00   30.00    --  -13.80 -57.00 -30.00   75
  6  \w    -53.00  41.00   1.00   30.00    --   14.74 -77.00 120.00   94
  7  \w     -1.00  80.00   1.00   30.00    --   14.74  77.00-120.00   81
  8  \w     -3.00  72.00   1.00   30.00    --   14.74  38.00 120.00   75
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Single source at offset/far, EosS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0238092000
_diffrn_orient_matrix_UB_12      -0.0443112000
_diffrn_orient_matrix_UB_13      0.0185029000
_diffrn_orient_matrix_UB_21      -0.0542914000
_diffrn_orient_matrix_UB_22      -0.0014268000
_diffrn_orient_matrix_UB_23      0.0327723000
_diffrn_orient_matrix_UB_31      -0.0234155000
_diffrn_orient_matrix_UB_32      -0.0193529000
_diffrn_orient_matrix_UB_33      -0.0228678000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0771
_diffrn_reflns_av_unetI/netI     0.1302
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.856
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            35615
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.856
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.364
_diffrn_reflns_theta_min         3.274
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.202
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.23991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.017
_exptl_crystal_description       block
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.232
_refine_diff_density_min         -0.504
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     582
_refine_ls_number_reflns         12349
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.1423
_refine_ls_R_factor_gt           0.0893
_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^)+(0.1058P)^2^+1.7956P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2197
_refine_ls_wR_factor_ref         0.2478
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7123
_reflns_number_total             12349
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt03031g2.cif
_cod_data_source_block           20190416-55_sq
_cod_depositor_comments          'Adding full bibliography for 7705803.cif.'
_cod_original_cell_volume        2884.5(4)
_cod_database_code               7705803
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C1H1O1N1Ca1
_reflns_odcompleteness_completeness 99.57
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.30
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 O10-H10A = O10-H10B
 0.85 with sigma of 0.02
 H10A-H10B
 1.42 with sigma of 0.02
 Ca2-H10A \\sim Ca2-H10B
 with sigma of 0.01
3.a Riding coordinates:
 O9(H9A,H9B)
3.b Aromatic/amide H refined with riding coordinates:
 N1(H1), N3(H3), C3(H3A), C4(H4), C6(H6), C7(H7), C10(H10), C11(H11), C13(H13),
  C14(H14), C17(H17), C18(H18), C20(H20), C21(H21), C24(H24), C25(H25),
 C27(H27), C28(H28), C31(H31), C32(H32), C36(H36), C37(H37), C41(H41), C42(H42),
  C46(H46), C47(H47)
;
_shelx_res_checksum              9803
_shelx_fab_checksum              96250
_platon_squeeze_void_probe_radius 1.20
_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 2.598
_oxdiff_exptl_absorpt_empirical_full_min 0.345