Crystal structure of 4,4'-dimethoxy-2,2'-bipyridine
Kusano, Yukiko; Ohno, Keiji; Fujihara, Takashi; Acta Crystallographica Section E 71 (2015) o623–o624; doi:10.1107/S2056989015013985

data_2240974
_publ_section_title
;
 Crystal structure of 4,4'-dimethoxy-2,2'-bipyridine
;
_journal_coeditor_code           XU5860
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o623
_journal_page_last               o624
_journal_paper_doi               10.1107/S2056989015013985
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C12 H12 N2 O2'
_chemical_formula_moiety         'C12 H12 N2 O2'
_chemical_formula_sum            'C12 H12 N2 O2'
_chemical_formula_weight         216.24
_chemical_name_systematic
;
4,4'-Dimethoxy-2,2'-bipyridine
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 109.462(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.4235(11)
_cell_length_b                   10.8139(18)
_cell_length_c                   8.0123(14)
_cell_measurement_reflns_used    3527
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.33
_cell_measurement_theta_min      2.70
_cell_volume                     524.76(16)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction        'SAINT and XPREP (Bruker2014)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
XCIF (Bruker, 2014)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXL2014 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  'Bruker Helios multilayer confocal mirror'
_diffrn_radiation_source         'Bruker TXS fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0143
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5925
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.092
_diffrn_reflns_theta_min         2.696
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS2014; Bruker, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_description       plate
_exptl_crystal_F_000             228
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.073
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.200
_refine_diff_density_min         -0.163
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 976 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   0.7(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     147
_refine_ls_number_reflns         2301
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0325
_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^)+(0.0380P)^2^+0.1642P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0819
_refine_ls_wR_factor_ref         0.0836
_reflns_number_gt                2155
_reflns_number_total             2301
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu5860sup1.cif
_cod_data_source_block           I
_cod_database_code               2240974
_cod_database_fobs_code          2240974
_shelx_estimated_absorpt_t_min   0.978
_shelx_estimated_absorpt_t_max   0.995
_shelx_hkl_checksum              7468
_shelx_res_checksum              48974
_shelxl_version_number           2.014