Configurational Stability of [5]Helicenes.
Ravat, Prince; Hinkelmann, Rahel; Steinebrunner, David; Prescimone, Alessandro; Bodoky, Ina; Juríček, Michal; Organic letters 19 (2017) 3707–3710; doi:10.1021/acs.orglett.7b01461

data_1546763
_publ_section_title
;
 Configurational Stability of [5]Helicenes.
;
_journal_issue                   14
_journal_name_full               'Organic letters'
_journal_page_first              3707
_journal_page_last               3710
_journal_paper_doi               10.1021/acs.orglett.7b01461
_journal_volume                  19
_journal_year                    2017
_chemical_compound_source        'P. Ravat'
_chemical_formula_moiety         'C22 H10 Br2 F2'
_chemical_formula_sum            'C22 H10 Br2 F2'
_chemical_formula_weight         472.13
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_creation_date             2016-09-12
_audit_creation_method           CRYSTALS_ver_14.61_build_5809
_cell_angle_alpha                90.810(4)
_cell_angle_beta                 94.233(3)
_cell_angle_gamma                99.340(3)
_cell_formula_units_Z            4
_cell_length_a                   8.9382(8)
_cell_length_b                   12.8773(12)
_cell_length_c                   14.7873(14)
_cell_measurement_reflns_used    9808
_cell_measurement_temperature    123
_cell_measurement_theta_max      71
_cell_measurement_theta_min      5
_cell_volume                     1674.3(3)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      123
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.036
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            21026
_diffrn_reflns_theta_full        68.000
_diffrn_reflns_theta_max         70.227
_diffrn_reflns_theta_min         2.998
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.350
_exptl_absorpt_correction_T_max  0.78
_exptl_absorpt_correction_T_min  0.46
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            'light orange'
_exptl_crystal_density_diffrn    1.873
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             920
_exptl_crystal_recrystallization_method
; 
CDCl3 
;
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.12
_refine_diff_density_min         -1.01
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0183
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         5997
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0614
_refine_ls_shift/su_max          0.0005613
_refine_ls_shift/su_mean         0.0000176
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 2.20 2.67 0.632 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1696
_refine_ls_wR_factor_gt          0.1695
_refine_ls_wR_factor_ref         0.1696
_reflns_limit_h_max              10
_reflns_limit_h_min              -10
_reflns_limit_k_max              15
_reflns_limit_k_min              -15
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                5937
_reflns_number_total             6033
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.0616
_oxford_refine_ls_scale          0.07317(3)
_oxford_reflns_number_all        6008
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title 'PR198_123K_0m in P-1'
_cod_data_source_file            ol7b01461_si_003.cif
_cod_data_source_block           PR198_123K
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Other' changed to 'other'
according to
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               1546763