Coumarin-embedded [5]helicene derivatives: synthesis, X-ray analysis and photoconducting properties.
Yang, Hui; Chen, Guofeng; Zhang, Ran; Zhu, Yanjie; Xiao, Jinchong; Nanoscale 16 (2024) 5395–5400; doi:10.1039/d3nr05887e

data_1570945
_publ_section_title
;
 Coumarin-embedded [5]helicene derivatives: synthesis, X-ray analysis and
 photoconducting properties.
;
_journal_issue                   10
_journal_name_full               Nanoscale
_journal_page_first              5395
_journal_page_last               5400
_journal_paper_doi               10.1039/d3nr05887e
_journal_volume                  16
_journal_year                    2024
_chemical_formula_sum            'C38.5 H25.5 O2'
_chemical_formula_weight         520.09
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2023-11-03 deposited with the CCDC.	2024-02-06 downloaded from the CCDC.
;
_cell_angle_alpha                100.696(3)
_cell_angle_beta                 102.593(3)
_cell_angle_gamma                93.475(2)
_cell_formula_units_Z            8
_cell_length_a                   18.0865(18)
_cell_length_b                   18.3505(19)
_cell_length_c                   19.254(2)
_cell_measurement_reflns_used    4955
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.947
_cell_measurement_theta_min      2.581
_cell_volume                     6094.1(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0605
_diffrn_reflns_av_sigmaI/netI    0.1230
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            30292
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_T_max  0.9932
_exptl_absorpt_correction_T_min  0.9857
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.134
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2180
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.545
_refine_diff_density_min         -0.346
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1482
_refine_ls_number_reflns         21102
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.2163
_refine_ls_R_factor_gt           0.1126
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1146P)^2^+3.3234P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2629
_refine_ls_wR_factor_ref         0.3034
_reflns_number_gt                9237
_reflns_number_total             21102
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d3nr05887e2.cif
_cod_data_source_block           221118a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' 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 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 1570944--1570945.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C38.50 H25.50 O2'
_cod_database_code               1570945