Schiff-base [4]helicene Zn(II) complexes as chiral emitters.
Savchuk, Mariia; Vertueux, Steven; Cauchy, Thomas; Loumaigne, Matthieu; Zinna, Francesco; Di Bari, Lorenzo; Zigon, Nicolas; Avarvari, Narcis; Dalton transactions (Cambridge, England : 2003) 50 (2021) 10533–10539; doi:10.1039/d1dt01752g

data_7707782
_publ_section_title
;
 Schiff-base [4]helicene Zn(II) complexes as chiral emitters.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10533
_journal_page_last               10539
_journal_paper_doi               10.1039/d1dt01752g
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C19 H12 O2'
_chemical_formula_sum            'C19 H12 O2'
_chemical_formula_weight         272.29
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_date             2021-01-27
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-04-29 deposited with the CCDC.	2021-06-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.294(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.1657(14)
_cell_length_b                   4.0638(4)
_cell_length_c                   20.4368(16)
_cell_measurement_reflns_used    2613
_cell_measurement_temperature    150
_cell_measurement_theta_max      75.6500
_cell_measurement_theta_min      4.2780
_cell_volume                     1267.2(2)
_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 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.975
_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    -89.00 -45.00   1.00    4.31    --  -41.11 125.00  60.00   44
  2  \w    -56.00  14.00   1.00    4.31    --  -41.11  57.00 -30.00   70
  3  \w      2.00  42.00   1.00    4.31    --   41.11 -38.00 -30.00   40
  4  \w    -33.00  43.00   1.00    4.31    --   41.11 -38.00 120.00   76
  5  \w    125.00 158.00   1.00   20.02    --  112.00  25.00  66.00   33
  6  \w     39.00 105.00   1.00   20.02    --  112.00 -77.00 120.00   66
  7  \w     84.00 157.00   1.00   20.02    --  112.00 111.00 120.00   73
  8  \w     40.00  65.00   1.00   20.02    --  112.00 -61.00-180.00   25
  9  \w     83.00 149.00   1.00   20.02    --  112.00  61.00-180.00   66
 10  \w     80.00 107.00   1.00   20.02    --  112.00  25.00  66.00   27
 11  \w     84.00 109.00   1.00   20.02    --  112.00-111.00 120.00   25
 12  \w     91.00 139.00   1.00   20.02    --  112.00  61.00 -90.00   48
 13  \w     36.00  63.00   1.00   20.02    --  112.00-111.00 120.00   27
 14  \w     47.00 109.00   1.00   20.02    --  112.00-111.00  60.00   62
 15  \w     88.00 158.00   1.00   20.02    --  112.00  45.00 120.00   70
 16  \w     38.00 101.00   1.00   20.02    --  112.00 -77.00  60.00   63
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova (Cu) X-ray Source'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0769920000
_diffrn_orient_matrix_UB_12      -0.0928906000
_diffrn_orient_matrix_UB_13      -0.0249567000
_diffrn_orient_matrix_UB_21      0.0308802000
_diffrn_orient_matrix_UB_22      0.3612061000
_diffrn_orient_matrix_UB_23      0.0081517000
_diffrn_orient_matrix_UB_31      0.0575259000
_diffrn_orient_matrix_UB_32      -0.0695833000
_diffrn_orient_matrix_UB_33      0.0754266000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_unetI/netI     0.0320
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            5363
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.606
_diffrn_reflns_theta_min         3.042
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.734
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.45a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light orange'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_description       rod
_exptl_crystal_F_000             568
_exptl_crystal_preparation       'evaporation from chloroform'
_exptl_crystal_recrystallization_method 'evaporation from chloroform'
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.179
_refine_diff_density_min         -0.255
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         2583
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0454
_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^)+(0.0663P)^2^+0.3965P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1218
_refine_ls_wR_factor_ref         0.1290
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2261
_reflns_number_total             2583
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt01752g2.cif
_cod_data_source_block           exp_1156_a
_cod_depositor_comments
'Adding full bibliography for 7707781--7707784.cif.'
_cod_database_code               7707782
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C19H12O2
_cell_oxdiff_angle_alpha         90.029(6)
_cell_oxdiff_angle_beta          109.334(7)
_cell_oxdiff_angle_gamma         89.990(7)
_cell_oxdiff_length_a            16.1730(13)
_cell_oxdiff_length_b            4.0606(4)
_cell_oxdiff_length_c            20.4424(13)
_cell_oxdiff_measurement_reflns_used 2630
_cell_oxdiff_volume              1266.78(18)
_shelx_estimated_absorpt_t_max   0.964
_shelx_estimated_absorpt_t_min   0.930
_diffrn_oxdiff_digest_frames
;
019ed3087f45f48a9985bbed9a23bc25f6008513080
;
_diffrn_oxdiff_digest_hkl
;
0109819a36e6e4fb8c09b6b82b77961f0558f9
;
_reflns_odcompleteness_completeness 99.62
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
;
_shelx_res_checksum              13274
_shelx_hkl_checksum              17367