2,2',5,5'-Tetramethyl-1,1'-(hexane-1,6-diyl)di-1<i>H</i>-pyrrole
Santos, Ana C.; Ramos Silva, Manuela; Monsanto, Paula V.; Matos Beja, Ana; Sobral, Abilio J. F. N.; Acta Crystallographica Section E 65 (2009) o1594–; doi:10.1107/S1600536809021965

data_2222462
_publ_section_title
;
 2,2',5,5'-Tetramethyl-1,1'-(hexane-1,6-diyl)di-1<i>H</i>-pyrrole
;
_journal_coeditor_code           SU2118
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1594
_journal_paper_doi               10.1107/S1600536809021965
_journal_volume                  65
_journal_year                    2009
_chemical_formula_moiety         'C18 H28 N2'
_chemical_formula_sum            'C18 H28 N2'
_chemical_formula_weight         272.42
_chemical_name_common
;
1,6-bis(2,5-dimethyl-pyrrol-1-yl)hexane
;
_chemical_name_systematic
;
2,2',5,5'-Tetramethyl-1,1'-(hexane-1,6-diyl)di-1<i>H</i>-pyrrole
;
_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                 94.309(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.7608(3)
_cell_length_b                   6.4767(3)
_cell_length_c                   16.7738(7)
_cell_measurement_reflns_used    2568
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.603
_cell_measurement_theta_min      2.632
_cell_volume                     840.74(6)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0246
_diffrn_reflns_av_sigmaI/netI    0.0272
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            12290
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         35.44
_diffrn_reflns_theta_min         2.44
_exptl_absorpt_coefficient_mu    0.063
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.881
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS;  Sheldrick, 2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.076
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             300
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.328
_refine_diff_density_min         -0.237
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     93
_refine_ls_number_reflns         3799
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0970
_refine_ls_R_factor_gt           0.0534
_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^)+(0.084P)^2^+0.0541P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1474
_refine_ls_wR_factor_ref         0.1804
_reflns_number_gt                2110
_reflns_number_total             3799
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su2118.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2222462
_cod_database_fobs_code          2222462