#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/01/2210112.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_2210112
loop_
_publ_author_name
'Zeng, Ming-Hua'
'Shen, Xing-Can'
'Ng, Seik Weng'
_publ_section_title
catena-Poly[copper(I)-μ-2-(2-pyridyl)-1H-benzimidazolato-κ²N¹:N³]
_journal_coeditor_code           BT2159
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2194
_journal_page_last               m2195
_journal_paper_doi               10.1107/S1600536806031321
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cu (C12 H8 N3)]'
_chemical_formula_moiety         'C12 H8 Cu N3'
_chemical_formula_sum            'C12 H8 Cu N3'
_chemical_formula_weight         257.75
_chemical_name_systematic
;
catena-Poly[copper(I)-μ-2-(2-pyridyl)-1H-benzimidazolato-κ²N¹:N³]
;
_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                 109.255(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.8580(10)
_cell_length_b                   22.090(3)
_cell_length_c                   8.2120(10)
_cell_measurement_reflns_used    886
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.0
_cell_measurement_theta_min      2.8
_cell_volume                     1003.2(3)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'SMART (Bruker, 2004)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'Bruker SMART 1K area-detector'
_diffrn_measurement_method       'φ and ω'
_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  0.018
_diffrn_reflns_av_sigmaI/netI    0.017
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6798
_diffrn_reflns_theta_full        27.0
_diffrn_reflns_theta_max         27.0
_diffrn_reflns_theta_min         2.8
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.146
_exptl_absorpt_correction_T_max  0.814
_exptl_absorpt_correction_T_min  0.661
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.707
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rod
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.53
_refine_diff_density_min         -0.50
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.04
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         2181
_refine_ls_number_restraints     200
_refine_ls_restrained_S_all      1.07
_refine_ls_R_factor_all          0.045
_refine_ls_R_factor_gt           0.041
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.084P)²+0.692P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.121
_refine_ls_wR_factor_ref         0.125
_reflns_number_gt                1913
_reflns_number_total             2181
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bt2159.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1003.2(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2210112
_cod_database_fobs_code          2210112
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
Cu Cu1 0.71214(6) 0.53306(2) 0.70560(5) 0.0371(2) Uani d . 1 .
N N1 0.4132(7) 0.5089(2) 0.7310(6) 0.0320(10) Uani d PDU 0.50 -1
N N2 0.0394(7) 0.5130(2) 0.7431(6) 0.0320(10) Uani d PDU 0.50 -1
N N3 0.2609(7) 0.6171(2) 0.4830(5) 0.0530(10) Uani d PGU 0.50 -1
N N4 1.0094(8) 0.5532(2) 0.6777(7) 0.0370(10) Uani d PDU 0.50 -1
N N5 1.3862(7) 0.5547(2) 0.6723(7) 0.0350(10) Uani d PDU 0.50 -1
N N6 1.1388(8) 0.4468(2) 0.9032(6) 0.052(2) Uani d PGU 0.50 -1
C C1 0.3751(7) 0.4574(2) 0.8091(5) 0.0330(10) Uani d PGDU 0.50 -1
C C2 0.5226(6) 0.4086(2) 0.8832(6) 0.0410(10) Uani d PGU 0.50 -1
C C3 0.4372(8) 0.3632(2) 0.9653(7) 0.052(2) Uani d PGU 0.50 -1
C C4 0.2043(9) 0.3667(2) 0.9734(7) 0.048(2) Uani d PGU 0.50 -1
C C5 0.0567(7) 0.4155(2) 0.8993(7) 0.047(2) Uani d PGU 0.50 -1
C C6 0.1421(6) 0.4608(2) 0.8172(6) 0.0330(10) Uani d PGDU 0.50 -1
C C7 0.2100(10) 0.5415(3) 0.6953(17) 0.029(2) Uani d PDU 0.50 -1
C C8 0.1723(8) 0.60110(10) 0.6147(5) 0.0280(10) Uani d PGDU 0.50 -1
C C9 0.0411(8) 0.6428(2) 0.6748(5) 0.0380(10) Uani d PGU 0.50 -1
C C10 -0.0016(8) 0.7004(2) 0.6034(6) 0.0320(10) Uani d PGU 0.50 -1
C C11 0.0870(9) 0.71640(10) 0.4717(6) 0.052(2) Uani d PGU 0.50 -1
C C12 0.2182(9) 0.6748(2) 0.4116(6) 0.0460(10) Uani d PGU 0.50 -1
C C13 1.0465(7) 0.6074(2) 0.6141(6) 0.0390(10) Uani d PGDU 0.50 -1
C C14 0.8948(6) 0.6566(2) 0.5518(8) 0.061(2) Uani d PGU 0.50 -1
C C15 0.9794(8) 0.7069(2) 0.4875(9) 0.072(3) Uani d PGU 0.50 -1
C C16 1.2157(9) 0.7080(2) 0.4856(8) 0.062(2) Uani d PGU 0.50 -1
C C17 1.3675(6) 0.6589(2) 0.5479(7) 0.048(2) Uani d PGU 0.50 -1
C C18 1.2829(6) 0.6085(2) 0.6121(6) 0.0340(10) Uani d PGDU 0.50 -1
C C19 1.2170(10) 0.5225(3) 0.710(2) 0.029(2) Uani d PDU 0.50 -1
C C20 1.2554(9) 0.46160(10) 0.7861(6) 0.0310(10) Uani d PGDU 0.50 -1
C C21 1.4006(8) 0.4191(2) 0.7427(5) 0.0410(10) Uani d PGU 0.50 -1
C C22 1.4290(8) 0.3617(2) 0.8163(6) 0.047(2) Uani d PGU 0.50 -1
C C23 1.3123(9) 0.3469(2) 0.9334(6) 0.052(2) Uani d PGU 0.50 -1
C C24 1.1672(9) 0.3894(2) 0.9768(6) 0.032(2) Uani d PGU 0.50 -1
H H2 0.6784 0.4063 0.8777 0.049 Uiso calc PR 0.50 -1
H H3 0.5359 0.3306 1.0148 0.062 Uiso calc PR 0.50 -1
H H4 0.1471 0.3363 1.0283 0.057 Uiso calc PR 0.50 -1
H H5 -0.0991 0.4178 0.9047 0.056 Uiso calc PR 0.50 -1
H H9 -0.0181 0.6321 0.7629 0.045 Uiso calc PR 0.50 -1
H H10 -0.0894 0.7283 0.6436 0.038 Uiso calc PR 0.50 -1
H H11 0.0584 0.7550 0.4239 0.063 Uiso calc PR 0.50 -1
H H12 0.2774 0.6855 0.3235 0.055 Uiso calc PR 0.50 -1
H H14 0.7367 0.6558 0.5530 0.073 Uiso calc PR 0.50 -1
H H15 0.8779 0.7398 0.4458 0.086 Uiso calc PR 0.50 -1
H H16 1.2723 0.7417 0.4426 0.074 Uiso calc PR 0.50 -1
H H17 1.5256 0.6596 0.5466 0.058 Uiso calc PR 0.50 -1
H H21 1.4786 0.4290 0.6644 0.049 Uiso calc PR 0.50 -1
H H22 1.5261 0.3333 0.7873 0.056 Uiso calc PR 0.50 -1
H H23 1.3313 0.3085 0.9826 0.062 Uiso calc PR 0.50 -1
H H24 1.0891 0.3795 1.0551 0.039 Uiso calc PR 0.50 -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 Cu1 N4 . . 177.4(2) yes
N2 Cu1 N5 1_655 1_455 178.6(2) yes
C7 N1 C1 . . 106.3(4) no
C7 N1 Cu1 . . 127.5(4) no
C1 N1 Cu1 . . 125.8(3) no
C7 N2 C6 . . 105.6(4) no
N1 C1 C2 . . 132.8(3) no
N1 C1 C6 . . 107.1(3) no
C2 C1 C6 . . 120.0 no
C3 C2 C1 . . 120.0 no
C2 C3 C4 . . 120.0 no
C3 C4 C5 . . 120.0 no
C6 C5 C4 . . 120.0 no
N2 C6 C5 . . 131.1(3) no
N2 C6 C1 . . 108.9(3) no
C5 C6 C1 . . 120.0 no
N1 C7 N2 . . 112.2(4) no
N1 C7 C8 . . 125.0(5) no
N2 C7 C8 . . 122.8(5) no
C9 C8 N3 . . 120.0 no
C9 C8 C7 . . 117.0(5) no
N3 C8 C7 . . 123.0(5) no
C8 C9 C10 . . 120.0 no
C11 C10 C9 . . 120.0 no
C10 C11 C12 . . 120.0 no
N3 C12 C11 . . 120.0 no
C12 N3 C8 . . 120.0 no
C19 N4 C13 . . 105.9(4) no
C19 N4 Cu1 . . 132.1(4) no
C13 N4 Cu1 . . 122.0(3) no
C19 N5 C18 . . 106.0(4) no
N4 C13 C14 . . 132.0(3) no
N4 C13 C18 . . 108.0(3) no
C14 C13 C18 . . 120.0 no
C15 C14 C13 . . 120.0 no
C14 C15 C16 . . 120.0 no
C17 C16 C15 . . 120.0 no
C16 C17 C18 . . 120.0 no
N5 C18 C17 . . 132.0(3) no
N5 C18 C13 . . 107.9(3) no
C17 C18 C13 . . 120.0 no
N4 C19 N5 . . 112.2(5) no
N4 C19 C20 . . 123.5(5) no
N5 C19 C20 . . 124.3(5) no
C21 C20 N6 . . 120.0 no
C21 C20 C19 . . 122.1(5) no
N6 C20 C19 . . 117.9(5) no
C22 C21 C20 . . 120.0 no
C21 C22 C23 . . 120.0 no
C22 C23 C24 . . 120.0 no
N6 C24 C23 . . 120.0 no
C24 N6 C20 . . 120.0 no
C3 C2 H2 . . 120.0 no
C1 C2 H2 . . 120.0 no
C2 C3 H3 . . 120.0 no
C4 C3 H3 . . 120.0 no
C3 C4 H4 . . 120.0 no
C5 C4 H4 . . 120.0 no
C6 C5 H5 . . 120.0 no
C4 C5 H5 . . 120.0 no
C8 C9 H9 . . 120.0 no
C10 C9 H9 . . 120.0 no
C11 C10 H10 . . 120.0 no
C9 C10 H10 . . 120.0 no
C10 C11 H11 . . 120.0 no
C12 C11 H11 . . 120.0 no
N3 C12 H12 . . 120.0 no
C11 C12 H12 . . 120.0 no
C15 C14 H14 . . 120.0 no
C13 C14 H14 . . 120.0 no
C14 C15 H15 . . 120.0 no
C16 C15 H15 . . 120.0 no
C17 C16 H16 . . 120.0 no
C15 C16 H16 . . 120.0 no
C16 C17 H17 . . 120.0 no
C18 C17 H17 . . 120.0 no
C22 C21 H21 . . 120.0 no
C20 C21 H21 . . 120.0 no
C21 C22 H22 . . 120.0 no
C23 C22 H22 . . 120.0 no
C22 C23 H23 . . 120.0 no
C24 C23 H23 . . 120.0 no
N6 C24 H24 . . 120.0 no
C23 C24 H24 . . 120.0 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 N1 . 1.907(4) yes
Cu1 N2 1_655 1.891(4) yes
Cu1 N4 . 1.883(4) yes
Cu1 N5 1_455 1.899(4) yes
N1 C7 . 1.340(7) no
N1 C1 . 1.360(5) no
N2 C7 . 1.342(7) no
N2 C6 . 1.349(5) no
C1 C2 . 1.39 no
C1 C6 . 1.39 no
C2 C3 . 1.39 no
C3 C4 . 1.39 no
C4 C5 . 1.39 no
C5 C6 . 1.39 no
C7 C8 . 1.458(6) no
C8 C9 . 1.39 no
C8 N3 . 1.39 no
C9 C10 . 1.39 no
C10 C11 . 1.39 no
C11 C12 . 1.39 no
C12 N3 . 1.39 no
N4 C19 . 1.339(7) no
N4 C13 . 1.352(5) no
N5 C19 . 1.339(7) no
N5 C18 . 1.352(5) no
C13 C14 . 1.39 no
C13 C18 . 1.39 no
C14 C15 . 1.39 no
C15 C16 . 1.39 no
C15 H15 . 0.93 no
C16 C17 . 1.39 no
C17 C18 . 1.39 no
C19 C20 . 1.468(6) no
C20 C21 . 1.39 no
C20 N6 . 1.39 no
C21 C22 . 1.39 no
C22 C23 . 1.39 no
C23 C24 . 1.39 no
C24 N6 . 1.39 no
C2 H2 . 0.93 no
C3 H3 . 0.93 no
C4 H4 . 0.93 no
C5 H5 . 0.93 no
C9 H9 . 0.93 no
C10 H10 . 0.93 no
C11 H11 . 0.93 no
C12 H12 . 0.93 no
C14 H14 . 0.93 no
C16 H16 . 0.93 no
C17 H17 . 0.93 no
C21 H21 . 0.93 no
C22 H22 . 0.93 no
C23 H23 . 0.93 no
C24 H24 . 0.93 no
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion
_geom_torsion_publ_flag
C7 N1 C1 C2 . -175.8(7) no
Cu1 N1 C1 C2 . -2.8(7) no
C7 N1 C1 C6 . 0.2(8) no
Cu1 N1 C1 C6 . 173.3(3) no
N1 C1 C2 C3 . 175.6(5) no
C7 N2 C6 C5 . 175.5(7) no
C7 N2 C6 C1 . -1.7(8) no
C4 C5 C6 N2 . -177.0(6) no
N1 C1 C6 N2 . 0.9(4) no
C2 C1 C6 N2 . 177.6(4) no
N1 C1 C6 C5 . -176.6(4) no
C1 N1 C7 N2 . -1.0(10) no
Cu1 N1 C7 N2 . -174.2(5) no
C1 N1 C7 C8 . 178.0(10) no
Cu1 N1 C7 C8 . 6(2) no
C6 N2 C7 N1 . 2.0(10) no
C6 N2 C7 C8 . -178.0(10) no
N1 C7 C8 C9 . -142.0(10) no
N2 C7 C8 C9 . 38.0(10) no
N1 C7 C8 N3 . 38(2) no
N2 C7 C8 N3 . -141.9(9) no
C7 C8 C9 C10 . -179.9(7) no
C7 C8 N3 C12 . 179.9(7) no
N2 Cu1 N4 C19 1_655 8.1(9) no
N5 Cu1 N4 C19 1_455 -174.5(9) no
N2 Cu1 N4 C13 1_655 -172.1(8) no
N5 Cu1 N4 C13 1_455 5.3(8) no
C19 N4 C13 C14 . 177.0(7) no
Cu1 N4 C13 C14 . -2.9(7) no
C19 N4 C13 C18 . -1.0(8) no
Cu1 N4 C13 C18 . 179.1(3) no
N4 C13 C14 C15 . -177.8(6) no
C19 N5 C18 C17 . -177.3(7) no
Cu1 N5 C18 C17 1_655 5.6(7) no
C19 N5 C18 C13 . -0.3(8) no
Cu1 N5 C18 C13 1_655 -177.4(3) no
C16 C17 C18 N5 . 176.7(6) no
N4 C13 C18 N5 . 0.9(5) no
C14 C13 C18 N5 . -177.4(5) no
N4 C13 C18 C17 . 178.3(5) no
C13 N4 C19 N5 . 0.9(12) no
Cu1 N4 C19 N5 . -179.3(5) no
C13 N4 C19 C20 . 178.0(10) no
Cu1 N4 C19 C20 . -2(2) no
C18 N5 C19 N4 . .0(10) no
Cu1 N5 C19 N4 1_655 176.6(6) no
C18 N5 C19 C20 . -177.0(10) no
Cu1 N5 C19 C20 1_655 -1(2) no
N4 C19 C20 C21 . 146.6(9) no
N5 C19 C20 C21 . -37(2) no
N4 C19 C20 N6 . -32.0(10) no
N5 C19 C20 N6 . 144.4(9) no
C19 C20 C21 C22 . -179.1(7) no
C19 C20 N6 C24 . 179.1(7) no
