Crystal structure of 2,2'-bi-pyrrole.
Michaels, Christopher A.; Zakharov, Lev N.; Lamm, Ashley N.; Acta crystallographica. Section E, Crystallographic communications 73 (2017) 1517–1519; doi:10.1107/S2056989017013433

data_2312021
_publ_section_title
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 Crystal structure of 2,2'-bi-pyrrole.
;
_journal_coeditor_code           HB7692
_journal_issue                   'Pt 10'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              1517
_journal_page_last               1519
_journal_paper_doi               10.1107/S2056989017013433
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C8 H8 N2'
_chemical_formula_moiety         'C8 H8 N2'
_chemical_formula_sum            'C8 H8 N2'
_chemical_formula_weight         132.16
_chemical_name_systematic
;
2,2'-Bipyrrole
;
_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'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 96.746(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.9500(2)
_cell_length_b                   6.7650(2)
_cell_length_c                   8.4363(3)
_cell_measurement_reflns_used    1086
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      66.45
_cell_measurement_theta_min      7.50
_cell_volume                     337.225(19)
_computing_cell_refinement
;
SAINT (Bruker, 2004)
;
_computing_data_collection
;
APEX2 (Bruker, 2004)
;
_computing_data_reduction
;
SAINT (Bruker, 2004)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHEXLTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (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 APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1989
_diffrn_reflns_theta_full        66.531
_diffrn_reflns_theta_max         66.531
_diffrn_reflns_theta_min         7.496
_exptl_absorpt_coefficient_mu    0.635
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.6658
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2004)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_description       cut-block
_exptl_crystal_F_000             140
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.183
_refine_diff_density_min         -0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     62
_refine_ls_number_reflns         590
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0337
_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^)+(0.0657P)^2^+0.0340P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0947
_refine_ls_wR_factor_ref         0.0981
_reflns_number_gt                540
_reflns_number_total             590
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7692sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        337.224(19)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2312021
_cod_database_fobs_code          2312021
_shelx_estimated_absorpt_t_min   0.933
_shelx_estimated_absorpt_t_max   0.963
_shelx_hkl_checksum              42833
_shelx_res_checksum              572