2,2'-(Propane-2,2-diyl)bis(1<i>H</i>-pyrrole)
Journot, Guillaume; Neier, Reinhard; Stoeckli-Evans, Helen; Acta Crystallographica Section E 66 (2010) o392–; doi:10.1107/S1600536809054701

data_2225027
_publ_section_title
;
 2,2'-(Propane-2,2-diyl)bis(1<i>H</i>-pyrrole)
;
_journal_coeditor_code           IS2506
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o392
_journal_paper_doi               10.1107/S1600536809054701
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C11 H14 N2'
_chemical_formula_moiety         'C11 H14 N2'
_chemical_formula_sum            'C11 H14 N2'
_chemical_formula_weight         174.24
_chemical_name_common            <i>meso</i>-Dimethylbis(pyrrol-2-yl)methane
_chemical_name_systematic
;
2,2'-(propane-2,2-diyl)bis(1<i>H</i>-pyrrole)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                99.802(7)
_cell_angle_beta                 95.321(7)
_cell_angle_gamma                97.328(7)
_cell_formula_units_Z            4
_cell_length_a                   8.4554(8)
_cell_length_b                   9.2001(8)
_cell_length_c                   13.2274(11)
_cell_measurement_reflns_used    10442
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.53
_cell_measurement_theta_min      1.57
_cell_volume                     998.74(16)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2009)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2009)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2009)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and Mercury (Macrae <i>et al</i>, 2006)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Stoe IPDS-2'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0455
_diffrn_reflns_av_sigmaI/netI    0.0484
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15270
_diffrn_reflns_theta_full        29.18
_diffrn_reflns_theta_max         29.18
_diffrn_reflns_theta_min         1.57
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.159
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             376
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.28
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_refine_diff_density_min         -0.214
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         5385
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0448
_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^)+(0.0549P)^2^+0.0012P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0981
_refine_ls_wR_factor_ref         0.1061
_reflns_number_gt                3816
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_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is2506.cif
_cod_data_source_block           I
_cod_original_cell_volume        998.74(15)
_cod_database_code               2225027
_cod_database_fobs_code          2225027