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_4504098
_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         'C7 H5 N'
_chemical_formula_sum            'C7 H5 N'
_chemical_formula_weight         103.12
_chemical_name_common            2-Ethynylpyridine
_chemical_name_systematic
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 2-Ethynylpyridine 
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_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   8.329(3)
_cell_length_b                   17.494(8)
_cell_length_c                   8.327(3)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      10
_cell_volume                     1213.3(8)
_computing_cell_refinement       'Siemens P3-PC diffractometer program'
_computing_data_collection       'Siemens P3-PC diffractometer program'
_computing_data_reduction        'Siemens XDISK'
_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. 5.03'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nicolet R3m/V four circle diffractometer'
_diffrn_measurement_method       'Wyckoff scan mode'
_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  0.0802
_diffrn_reflns_av_sigmaI/netI    0.0658
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4440
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.33
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.129
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'cylindrical (0.3mm diameter)'
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.149
_refine_diff_density_min         -0.133
_refine_diff_density_rms         0.032
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   4(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         1538
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0961
_refine_ls_R_factor_gt           0.0551
_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^)+(0.0576P)^2^+0.0763P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1199
_refine_ls_wR_factor_ref         0.1385
_reflns_number_gt                1015
_reflns_number_total             1538
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg060806wsi20061113_031338.cif
_cod_data_source_block           3
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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 
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_cod_original_sg_symbol_H-M      Pna21
_cod_database_code               4504098