Crystal Engineering with ⋮C−H···N and C−H···N Hydrogen Bonds
Thalladi, Venkat R.; Dabros, Marta; Gehrke, Annette; Weiss, Hans-Christoph; Boese, Roland; Crystal Growth & Design 7 (2007) 598–; doi:10.1021/cg060806w

data_4504099
_publ_section_title
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 Crystal Engineering with &#x22EE;C&#x2212;H&#x00B7;&#x00B7;&#x00B7;N and
 C&#x2212;H&#x00B7;&#x00B7;&#x00B7;N Hydrogen Bonds
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_journal_issue                   4
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              598
_journal_paper_doi               10.1021/cg060806w
_journal_volume                  7
_journal_year                    2007
_chemical_formula_moiety         'C6 H4 N2'
_chemical_formula_sum            'C6 H4 N2'
_chemical_formula_weight         104.11
_chemical_name_common            5-Ethynylpyrimidine
_chemical_name_systematic
; 
 5-Ethynylpyrimidine 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.547(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   3.8710(6)
_cell_length_b                   13.890(2)
_cell_length_c                   10.2043(15)
_cell_measurement_reflns_used    1921
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.48
_cell_volume                     546.94(14)
_computing_cell_refinement       'Bruker AXS SAINT Ver. 6.0'
_computing_data_collection       'Bruker AXS SMART Ver. 5.054'
_computing_data_reduction        'Bruker AXS SAINT Ver. 6.0'
_computing_molecular_graphics    'Bruker AXS SHELXTL Ver. 5.10'
_computing_publication_material  'Bruker AXS SHELXTL Ver. 5.10'
_computing_structure_refinement  'Bruker AXS SHELXTL Ver. 5.10'
_computing_structure_solution    'Bruker AXS SHELXTL Ver. 5.10'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Siemens SMART CCD area detector system'
_diffrn_measurement_method
; 
Full sphere data collection in \w at 0.3\% scan width (300 frames with 
\F = 0\%), and in \F at 0.3\% scan width--four runs--(each with 600
frames with \w kept at 135, 143, 156 and 169 \%). 
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0588
_diffrn_reflns_av_sigmaI/netI    0.0367
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            5105
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         2.48
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.651
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             216
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.404
_refine_diff_density_min         -0.258
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     73
_refine_ls_number_reflns         1312
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0847
_refine_ls_R_factor_gt           0.0622
_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^)+(0.1195P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1679
_refine_ls_wR_factor_ref         0.1858
_reflns_number_gt                902
_reflns_number_total             1312
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg060806wsi20061113_031338.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

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

'_exptl_absorpt_correction_type' value 'Empirical'
changed to 'empirical' 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 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        546.96(14)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4504099