Synthesis of polyynes to model the sp-carbon allotrope carbyne.
Chalifoux, Wesley A.; Tykwinski, Rik R.; Nature chemistry 2 (2010) 967–971; doi:10.1038/nchem.828

data_1508129
_publ_section_title
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 Synthesis of polyynes to model the sp-carbon allotrope carbyne.
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_journal_issue                   11
_journal_name_full               'Nature chemistry'
_journal_page_first              967
_journal_page_last               971
_journal_paper_doi               10.1038/nchem.828
_journal_volume                  2
_journal_year                    2010
_chemical_formula_moiety         'C98 H126'
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_cell_formula_units_Z            1
_cell_length_a                   10.5799(10)
_cell_length_b                   10.7732(10)
_cell_length_c                   19.6616(18)
_cell_measurement_reflns_used    2790
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      20.689
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_cell_volume                     2158.4(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
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_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            15603
_diffrn_reflns_theta_full        25.38
_diffrn_reflns_theta_max         25.38
_diffrn_reflns_theta_min         1.07
_exptl_absorpt_coefficient_mu    0.056
_exptl_absorpt_correction_T_max  0.9935
_exptl_absorpt_correction_T_min  0.9834
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.003
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
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_exptl_crystal_size_max          0.30
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_refine_diff_density_max         0.408
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_refine_ls_number_reflns         7893
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_refine_ls_R_factor_all          0.1082
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_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0638P)^2^+0.2546P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1268
_refine_ls_wR_factor_ref         0.1535
_reflns_number_gt                4479
_reflns_number_total             7893
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            nchem.828-s2.cif
_cod_data_source_block           Tr-6
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
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_cod_database_code               1508129