Photo-physical, theoretical and photo-cytotoxic evaluation of a new class of lanthanide(iii)-curcumin/diketone complexes for PDT application.
Musib, Dulal; Pal, Mrityunjoy; Raza, Md Kausar; Roy, Mithun; Dalton transactions (Cambridge, England : 2003) 49 (2020) 10786–10798; doi:10.1039/d0dt02082f

data_7704743
_publ_section_title
;
 Photo-physical, theoretical and photo-cytotoxic evaluation of a new class
 of lanthanide(iii)-curcumin/diketone complexes for PDT application.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10786
_journal_page_last               10798
_journal_paper_doi               10.1039/d0dt02082f
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C34 H25 La N6 O8'
_chemical_formula_sum            'C34 H25 La N6 O8'
_chemical_formula_weight         784.52
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
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_symmetry_Int_Tables_number      14
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;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
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_audit_update_record
;
2018-10-25 deposited with the CCDC.	2020-07-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_cell_length_c                   21.324(3)
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_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
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_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296.15
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_diffrn_measured_fraction_theta_max 0.9971
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
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_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_l_min       -30
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;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1029 before and 0.0665 after correction.
The Ratio of minimum to maximum transmission is 0.7767.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            Yellow
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_limit_h_min              -16
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_reflns_limit_k_min              0
_reflns_limit_l_max              30
_reflns_limit_l_min              -13
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_cod_data_source_block           MR-Ln
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Empirical' was
changed to 'empirical' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7704743.cif.
;
_cod_original_cell_volume        3195.4(6)
_cod_original_sg_symbol_Hall     '-P 2ybc (x-z,y,z)'
_cod_database_code               7704743
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C6(H6), C7(H7), C8(H8), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C15(H15), C18(H18), C21(H21), C22(H22), C23(H23), C24(H24),
  C26(H26), C27(H27), C29(H29), C30(H30), C31(H31), C33(H33)
2.b Idealised Me refined as rotating group:
 C20(H20a,H20b,H20c)
;
_olex2_submission_special_instructions 'No special instructions were received'