Polyyne formation via skeletal rearrangement induced by atomic manipulation
Niko Pavlicek; Przemyslaw Gawel; Daniel R. Kohn; Zsolt Majzik; Yaoyao Xiong; Gerhard Meyer; Harry L. Anderson; Leo Gross; Nature Chemistry 10 (2018) 853–858; doi:10.1038/s41557-018-0067-y

data_1551447
_publ_section_title
;
 Polyyne formation via skeletal rearrangement induced by atomic
 manipulation
;
_journal_name_full               'Nature Chemistry'
_journal_page_first              853
_journal_page_last               858
_journal_paper_doi               10.1038/s41557-018-0067-y
_journal_volume                  10
_journal_year                    2018
_chemical_absolute_configuration .
_chemical_compound_source        .
_chemical_formula_moiety         'C20 H10 Br4'
_chemical_formula_sum            'C20 H10 Br4'
_chemical_formula_weight         569.92
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_cell_angle_alpha                90
_cell_angle_beta                 124.093(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.2550(7)
_cell_length_b                   5.7151(10)
_cell_length_c                   18.8051(6)
_cell_measurement_reflns_used    10462
_cell_measurement_temperature    150
_cell_measurement_theta_max      76
_cell_measurement_theta_min      4
_cell_volume                     1891.7(4)
_computing_cell_refinement       'CrysAlisPro, (Agilent, 2011)'
_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_data_reduction        'CrysAlisPro, (Agilent, 2011)'
_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      150
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_av_sigmaI/netI    0.0190
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            17516
_diffrn_reflns_theta_full        75.922
_diffrn_reflns_theta_max         75.922
_diffrn_reflns_theta_min         5.025
_diffrn_standards_decay_%        .
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.362
_exptl_absorpt_correction_T_max  0.81
_exptl_absorpt_correction_T_min  0.11
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro, (Agilent, 2011)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.001
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.40
_refine_diff_density_min         -0.37
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0902
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         1969
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0493
_refine_ls_shift/su_max          0.0005310
_refine_ls_shift/su_mean         0.0000864
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.09P)^2^ + 1.12P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1224
_refine_ls_wR_factor_gt          0.1216
_refine_ls_wR_factor_ref         0.1224
_reflns_limit_h_max              22
_reflns_limit_h_min              -26
_reflns_limit_k_max              7
_reflns_limit_k_min              0
_reflns_limit_l_max              23
_reflns_limit_l_min              0
_reflns_number_gt                1918
_reflns_number_total             1969
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   4.45
_oxford_diffrn_Wilson_scale      0.23
_oxford_refine_ls_r_factor_ref   0.0497
_oxford_refine_ls_scale          2.22(3)
_oxford_reflns_number_all        1969
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_cod_data_source_file            41557_2018_67_MOESM74_ESM.cif
_cod_data_source_block           6Br4
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_primary' value 'Other' was changed to
'other' in accordance with the built-in table derived from the CIF
Core dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21.

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        1891.73(15)
_cod_original_sg_symbol_H-M      'C 2/c '
_cod_database_code               1551447
_cod_database_fobs_code          1551447