Crystal structure and Hirshfeld surface analysis of 1,3-diethynyladamantane
Domasevitch, Kostiantyn V.; Degtyarenko, Anna S.; Acta Crystallographica Section E 76 (2020) 807–810; doi:10.1107/S2056989020005964

data_2243384
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of
 1,3-diethynyladamantane
;
_journal_coeditor_code           LH5958
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              807
_journal_page_last               810
_journal_paper_doi               10.1107/S2056989020005964
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          'C14 H16'
_chemical_formula_moiety         'C14 H16'
_chemical_formula_sum            'C14 H16'
_chemical_formula_weight         184.27
_chemical_name_common
;
1,3-Diethynyladamantane
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
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_atom_sites_solution_secondary   difmap
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_cell_measurement_temperature    213(2)
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_cell_measurement_theta_min      3.341
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_computing_cell_refinement
;
IPDS Software (Stoe & Cie, 2000)
;
_computing_data_collection
;
IPDS Software (Stoe & Cie, 2000)
;
_computing_data_reduction
;
IPDS Software (Stoe & Cie, 2000)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 1999)
;
_computing_publication_material
;
WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
<i>SHELXL2018/1</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       '\f oscillation scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_l_min       -19
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_diffrn_reflns_theta_max         28.009
_diffrn_reflns_theta_min         3.341
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.063
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
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_exptl_crystal_description       prism
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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
'w=1/[\s^2^(Fo^2^)+(0.0860P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.1243
_reflns_number_gt                1885
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lh5958sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1089.82(16)
_cod_original_sg_symbol_H-M      'P 21/c'
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_shelx_estimated_absorpt_t_min   0.984
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