#------------------------------------------------------------------------------
#$Date: 2018-01-30 16:30:45 +0200 (Tue, 30 Jan 2018) $
#$Revision: 205898 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/17/2001735.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2001735
loop_
_publ_author_name
'Gourdon, A.'
_publ_section_title
;
 3,3'-Dimethyl-4,4'-bipyridine and 5,5'-dimethyl-4,4'-bipyrimidine
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1011
_journal_page_last               1013
_journal_paper_doi               10.1107/S0108270192012460
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C12 H12 N2'
_chemical_formula_weight         184.24
_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'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 109.02(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.492(3)
_cell_length_b                   7.505(5)
_cell_length_c                   9.502(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    300
_cell_measurement_theta_max      14
_cell_measurement_theta_min      11
_cell_volume                     505.1(4)
_diffrn_measurement_device       CAD-4
_diffrn_measurement_method       θ-2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1877
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        3
_diffrn_standards_interval_time  60
_diffrn_standards_number         26
_exptl_absorpt_coefficient_mu    0.0682
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.21
_exptl_crystal_description       'Rectangular plates'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.23
_refine_diff_density_min         -0.16
_refine_ls_number_parameters     146
_refine_ls_number_reflns         721
_refine_ls_R_factor_obs          0.051
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F=196
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.043
_reflns_number_observed          955
_reflns_number_total             955
_reflns_observed_criterion       F>2\s(F)
_cod_data_source_file            du1007.cif
_cod_data_source_block           du1007_structure_1_of_2
_cod_original_cell_volume        505.1(5)
_cod_database_code               2001735
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
N(1) .6516(6) .3540(10) .4838(5) .0584
C(2) .7310(7) .3660(10) .6302(6) .0616
C(3) .6300(7) .3780(10) .7264(5) .0553
C(4) .4334(6) .3870(10) .6705(5) .0444
C(5) .3485(7) .3770(10) .5192(5) .0493
C(6) .4656(7) .3610(10) .4320(5) .0564
C(7) .1397(8) .387(2) .4470(7) .0702
N(11) .1238(7) .4690(10) .9732(6) .0636
C(12) .1599(8) .6030(10) .8961(7) .0587
C(13) .2609(9) .5820(10) .7979(6) .0550
C(14) .3219(7) .4110(10) .7758(5) .0466
C(15) .2852(7) .2710(10) .8533(6) .0482
C(16) .1816(9) .3080(10) .9524(7) .0598
C(17) .3370(10) .086(2) .8350(8) .0658
H(21) .8692 .3649 .6715 .0700
H(31) .6952 .3807 .8341 .0700
H(61) .4051 .3555 .3238 .0700
H(71) .076(7) .483(7) .494(6) .0700
H(72) .114(7) .432(8) .340(4) .0700
H(73) .090(8) .257(6) .453(6) .0700
H(121) .1132 .7215 .9087 .0700
H(131) .2890 .6851 .7452 .0700
H(161) .1519 .2089 1.0079 .0700
H(171) .266(7) .016(7) .889(6) .0700
H(172) .477(5) .088(9) .874(6) .0700
H(173) .274(7) .046(8) .734(5) .0700
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C(6) N(1) C(2) 116.6(4)
C(3) C(2) N(1) 123.3(4)
C(4) C(3) C(2) 119.6(4)
C(5) C(4) C(3) 117.9(4)
C(14) C(4) C(3) 119.8(4)
C(14) C(4) C(5) 122.3(4)
C(6) C(5) C(4) 117.4(4)
C(7) C(5) C(4) 122.6(4)
C(7) C(5) C(6) 120.0(5)
C(5) C(6) N(1) 125.1(5)
C(16) N(11) C(12) 118.3(5)
C(13) C(12) N(11) 123.0(6)
H(121) C(12) C(13) 118.5(6)
C(14) C(13) C(12) 118.5(6)
C(13) C(14) C(4) 118.9(5)
C(15) C(14) C(4) 121.6(5)
C(15) C(14) C(13) 119.4(5)
C(16) C(15) C(14) 117.2(5)
C(17) C(15) C(14) 123.8(5)
C(17) C(15) C(16) 119.0(5)
C(15) C(16) N(11) 123.5(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
N(1) C(2) 1.326(6)
N(1) C(6) 1.319(6)
C(2) C(3) 1.368(6)
C(2) H(21) 0.980(5)
C(3) C(4) 1.395(6)
C(3) H(31) 0.980(5)
C(4) C(5) 1.371(6)
C(4) C(14) 1.508(6)
C(5) C(6) 1.395(6)
C(5) C(7) 1.491(7)
C(6) H(61) 0.980(5)
C(7) H(71) 1.04(4)
C(7) H(72) 1.03(4)
C(7) H(73) 1.05(4)
N(11) C(12) 1.321(8)
N(11) C(16) 1.318(8)
C(12) C(13) 1.388(7)
C(12) H(121) 0.980(9)
C(13) C(14) 1.404(9)
C(13) H(131) 0.980(8)
C(14) C(15) 1.359(7)
C(15) C(16) 1.429(7)
C(15) C(17) 1.469(9)
C(16) H(161) 0.980(8)
C(17) H(171) 1.00(4)
C(17) H(172) 0.99(4)
C(17) H(173) 0.97(4)
