#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:52:13 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179428 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/25/4332532.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# 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_4332532
loop_
_publ_author_name
'Cordes, David B.'
'Hanton, Lyall R.'
'Spicer, Mark D.'
_publ_section_title
;
 Helices versus Zigzag Chains:  One-Dimensional Coordination
 Polymers of AgIand Bis(4-pyridyl)amine
;
_journal_issue                   19
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7651
_journal_page_last               7664
_journal_paper_doi               10.1021/ic060487y
_journal_volume                  45
_journal_year                    2006
_chemical_absolute_configuration unk
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C10 H9 N3'
_chemical_formula_sum            'C10 H9 N3'
_chemical_formula_weight         171.2
_chemical_name_common            dcbpa
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      29
_symmetry_space_group_name_Hall  'P -2ac 2a'
_symmetry_space_group_name_H-M   'P 21 c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_creation_date             2004-10-19T13:11:50-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.3221(5)
_cell_length_b                   9.7525(7)
_cell_length_c                   11.8921(10)
_cell_measurement_reflns_used    1608
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      3
_cell_measurement_wavelength     0.71073
_cell_volume                     849.20(11)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      -0.512031E-1
_diffrn_orient_matrix_UB_12      0.207609E-1
_diffrn_orient_matrix_UB_13      -0.760559E-1
_diffrn_orient_matrix_UB_21      -0.117898
_diffrn_orient_matrix_UB_22      -0.442969E-1
_diffrn_orient_matrix_UB_23      0.219943E-1
_diffrn_orient_matrix_UB_31      -0.461574E-1
_diffrn_orient_matrix_UB_32      0.901153E-1
_diffrn_orient_matrix_UB_33      0.283334E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0530
_diffrn_reflns_av_unetI/netI     0.0841
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3248
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         3.43
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             360
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.166
_refine_diff_density_min         -0.211
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       0.016(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     122
_refine_ls_number_reflns         1046
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0671
_refine_ls_R_factor_gt           0.0436
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0360P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0787
_refine_ls_wR_factor_ref         0.0849
_reflns_number_gt                827
_reflns_number_total             1046
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060487ysup1.cif
_cod_data_source_block           lh23
_cod_database_code               4332532
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, y, -z+1/2'
'x+1/2, -y, -z'
'x, -y, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
H1 H 0.518(4) 0.138(3) 0.095(2) 0.050 Uiso 1 1 d .
C1 C 0.5089(4) 0.1261(2) 0.2637(2) 0.0208(6) Uani 1 1 d .
C2 C 0.4367(4) -0.0065(2) 0.2620(2) 0.0222(6) Uani 1 1 d .
H2 H 0.3914 -0.0443 0.1939 0.027 Uiso 1 1 calc R
C3 C 0.4317(3) -0.0816(2) 0.35941(19) 0.0237(6) Uani 1 1 d .
H3 H 0.3842 -0.1722 0.3556 0.028 Uiso 1 1 calc R
C4 C 0.5539(4) 0.0918(2) 0.46054(19) 0.0237(6) Uani 1 1 d .
H4 H 0.5935 0.1276 0.5307 0.028 Uiso 1 1 calc R
C5 C 0.5681(4) 0.1766(2) 0.36788(18) 0.0215(6) Uani 1 1 d .
H5 H 0.6166 0.2665 0.3746 0.026 Uiso 1 1 calc R
C6 C 0.5786(4) 0.3320(2) 0.14669(18) 0.0199(6) Uani 1 1 d .
C7 C 0.5418(4) 0.4392(2) 0.2204(2) 0.0231(6) Uani 1 1 d .
H7 H 0.4787 0.4226 0.2889 0.028 Uiso 1 1 calc R
C8 C 0.5980(4) 0.5701(2) 0.1928(2) 0.0288(6) Uani 1 1 d .
H8 H 0.5711 0.6415 0.2446 0.035 Uiso 1 1 calc R
C9 C 0.7194(4) 0.4993(3) 0.0274(2) 0.0272(7) Uani 1 1 d .
H9 H 0.7805 0.5192 -0.0412 0.033 Uiso 1 1 calc R
C10 C 0.6695(4) 0.3653(2) 0.04712(19) 0.0226(6) Uani 1 1 d .
H10 H 0.6966 0.2961 -0.0066 0.027 Uiso 1 1 calc R
N1 N 0.5255(3) 0.19642(19) 0.16308(16) 0.0222(5) Uani 1 1 d .
N2 N 0.4895(3) -0.03584(19) 0.45985(15) 0.0242(6) Uani 1 1 d .
N3 N 0.6878(3) 0.60415(19) 0.09834(17) 0.0291(6) Uani 1 1 d .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.0196(13) 0.0213(11) 0.0214(14) 0.0019(10) 0.0031(11) 0.0032(11)
C2 0.0254(14) 0.0196(11) 0.0217(14) -0.0018(11) -0.0011(12) -0.0006(12)
C3 0.0252(14) 0.0192(12) 0.0269(14) 0.0010(11) 0.0032(13) -0.0008(11)
C4 0.0267(14) 0.0259(13) 0.0184(14) -0.0019(10) -0.0007(11) -0.0004(13)
C5 0.0245(14) 0.0198(11) 0.0202(13) -0.0001(10) -0.0010(12) -0.0025(11)
C6 0.0212(13) 0.0207(12) 0.0179(13) 0.0030(10) -0.0050(11) 0.0015(11)
C7 0.0247(15) 0.0233(12) 0.0214(13) 0.0003(10) 0.0002(12) 0.0002(12)
C8 0.0339(16) 0.0227(13) 0.0299(16) -0.0019(11) -0.0030(13) 0.0026(13)
C9 0.0264(17) 0.0294(13) 0.0259(16) 0.0072(12) 0.0008(12) -0.0010(12)
C10 0.0251(14) 0.0218(12) 0.0210(14) -0.0003(10) -0.0011(12) 0.0015(12)
N1 0.0318(13) 0.0187(11) 0.0161(11) 0.0005(8) 0.0010(10) -0.0027(9)
N2 0.0306(14) 0.0234(11) 0.0187(12) 0.0010(8) -0.0003(10) -0.0001(10)
N3 0.0352(13) 0.0249(11) 0.0272(13) 0.0020(10) -0.0008(12) -0.0014(11)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.006 0.003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
N1 C1 C2 118.6(2)
N1 C1 C5 124.2(2)
C2 C1 C5 117.1(2)
C3 C2 C1 119.5(2)
N2 C3 C2 124.4(2)
N2 C4 C5 125.5(2)
C4 C5 C1 118.1(2)
C7 C6 N1 124.9(2)
C7 C6 C10 116.9(2)
N1 C6 C10 118.2(2)
C8 C7 C6 119.1(2)
N3 C8 C7 125.0(2)
N3 C9 C10 124.7(2)
C9 C10 C6 119.4(2)
C1 N1 C6 128.04(19)
C4 N2 C3 115.3(2)
C8 N3 C9 114.9(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C1 N1 1.385(3)
C1 C2 1.397(3)
C1 C5 1.402(3)
C2 C3 1.371(3)
C3 N2 1.344(3)
C4 N2 1.331(3)
C4 C5 1.382(3)
C6 C7 1.391(3)
C6 N1 1.392(3)
C6 C10 1.396(3)
C7 C8 1.380(3)
C8 N3 1.344(3)
C9 N3 1.345(3)
C9 C10 1.377(3)
