Supramolecular organization and optical properties of BODIPY derivatives in Langmuir‒Schaefer films
Marfin, Yu. S.; Usoltsev, S. D.; Kazak, A. V.; Vodyanova, O. S.; Novikova, N. E.; Verin, I. A.; Rumyantsev, E. V.; Kholodkov, I. V.; Merkushev, D. A.; New Journal of Chemistry 44 (2020) 19046–19053; doi:10.1039/D0NJ02855J

data_7060132
_publ_section_title
;
 Supramolecular organization and optical properties of BODIPY derivatives
 in Langmuir--Schaefer films
;
_journal_issue                   44
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              19046
_journal_page_last               19053
_journal_paper_doi               10.1039/D0NJ02855J
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C33 H31 B1 F2 N2'
_chemical_formula_sum            'C33 H31 B F2 N2'
_chemical_formula_weight         504.4
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_block_doi                 10.5517/ccdc.csd.cc1q4589
_audit_update_record
;
2020-10-06 deposited with the CCDC.	2020-10-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.072(4)
_cell_angle_gamma                90
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_cell_length_a                   7.8921(3)
_cell_length_b                   25.8627(13)
_cell_length_c                   15.1136(8)
_cell_measurement_reflns_used    3070
_cell_measurement_temperature    295.00(10)
_cell_measurement_theta_max      21.12
_cell_measurement_theta_min      3.74
_cell_volume                     3082.8(3)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'ChemCraft (https://www.chemcraftprog.com/)'
_computing_publication_material  'Jana2006 (Petricek et al., 2014)'
_computing_structure_refinement  'Jana2006 (Petricek et al., 2014)'
_computing_structure_solution    'Superflip (Palatinus et al., 2007)'
_diffrn_ambient_temperature      295
_diffrn_detector                 'CCD plate'
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_diffrn_radiation_source         'X-ray tube'
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_diffrn_reflns_limit_k_min       -31
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_diffrn_reflns_limit_l_min       -18
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_diffrn_source                   'fine-focus sealed X-ray tube'
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_exptl_absorpt_correction_T_max  1.071
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_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            'wine red'
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_refine_ls_shift/su_max          0.0090
_refine_ls_shift/su_mean         0.0011
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0035999999F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1020
_refine_ls_wR_factor_ref         0.1397
_reflns_number_gt                2278
_reflns_number_total             5558
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            d0nj02855j2.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/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 
;
_cod_original_formula_sum        'C33 H31 B1 F2 N2'
_cod_database_code               7060132