#------------------------------------------------------------------------------
#$Date: 2016-02-20 17:35:30 +0100 (Sat 20 de Feb de 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/22/2212266.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_2212266
loop_
_publ_author_name
'Qi Chen'
'Wenjun Feng'
'Xuefang Zheng'
'Yan Xu'
_publ_section_title
;
 Poly[[(isonicotinic acid-κN)copper(I)]-μ₃-chloro]
;
_journal_coeditor_code           KP2058
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m367
_journal_page_last               m368
_journal_paper_doi               10.1107/S1600536806055267
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu Cl (C6 H5 N O2)]'
_chemical_formula_moiety         'C6 H5 Cl Cu N O2'
_chemical_formula_sum            'C6 H5 Cl Cu N O2'
_chemical_formula_weight         222.10
_chemical_name_systematic
;
Poly[[(isonicotinic acid-\kN)copper(I)]-μ₃-chloro]
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 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                 101.381(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.109(4)
_cell_length_b                   3.732(2)
_cell_length_c                   14.073(7)
_cell_measurement_reflns_used    3328
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      1.48
_cell_volume                     366.0(3)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX2 CCD'
_diffrn_measurement_method       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  0.0283
_diffrn_reflns_av_sigmaI/netI    0.0312
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            3328
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         1.48
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    3.286
_exptl_absorpt_correction_T_max  0.8272
_exptl_absorpt_correction_T_min  0.5594
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    2.015
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             220
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.643
_refine_diff_density_min         -0.512
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     84
_refine_ls_number_reflns         836
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0380
_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/[σ²(Fo²)+(0.0667P)²+0.1373P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1051
_refine_ls_wR_factor_ref         0.1119
_reflns_number_gt                657
_reflns_number_total             836
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            kp2058.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        366.1(3)
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               2212266
_cod_database_fobs_code          2212266
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'
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
Cu Cu1 0.45792(10) 0.2500 0.42046(5) 0.0563(4) Uani d S 1
N N1 0.2214(7) 0.2500 0.3195(3) 0.0698(19) Uani d S 1
C C1 0.2340(10) 0.036(2) 0.2319(5) 0.0380(16) Uani d P 0.50
H H1A 0.3523 -0.0798 0.2270 0.046 Uiso d PR 0.50
C C2 0.0777(10) -0.006(2) 0.1593(5) 0.0404(17) Uani d P 0.50
H H2A 0.0903 -0.1001 0.0974 0.049 Uiso d PR 0.50
C C3 -0.1005(10) 0.1029(19) 0.1749(4) 0.0343(15) Uani d P 0.50
C C4 -0.1140(7) 0.2500 0.2640(3) 0.0396(12) Uani d S 1
H H4A -0.2321 0.3491 0.2755 0.047 Uiso d PR 0.50
C C5 0.0483(8) 0.2500 0.3326(4) 0.0424(13) Uani d S 1
H H5A 0.0394 0.2500 0.3997 0.051 Uiso d SR 1
C C6 -0.2760(11) 0.063(2) 0.0971(5) 0.0420(17) Uani d P 0.50
O O1 -0.2582(7) -0.0849(17) 0.0196(4) 0.0589(17) Uani d P 0.50
O O2 -0.4309(7) 0.2500 0.1141(3) 0.0854(17) Uani d SDU 1
H H2 -0.514(9) 0.2500 0.059(3) 0.102 Uiso d SD 1
Cl Cl1 0.34135(19) 0.2500 0.57557(9) 0.0425(4) Uani d S 1
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Cu1 0.0452(5) 0.0629(6) 0.0580(5) 0.000 0.0034(4) 0.000
N1 0.035(3) 0.138(6) 0.036(3) 0.000 0.008(2) 0.000
C1 0.035(4) 0.037(4) 0.043(4) -0.003(3) 0.010(3) 0.000(3)
C2 0.043(4) 0.040(4) 0.040(4) 0.003(4) 0.015(3) -0.001(3)
C3 0.036(4) 0.036(3) 0.032(3) 0.002(3) 0.011(3) 0.006(3)
C4 0.038(3) 0.042(3) 0.041(3) 0.000 0.015(2) 0.000
C5 0.046(3) 0.050(3) 0.033(3) 0.000 0.014(2) 0.000
C6 0.047(4) 0.039(4) 0.039(4) -0.004(4) 0.007(3) 0.000(3)
O1 0.045(3) 0.087(5) 0.045(3) 0.004(3) 0.010(2) -0.020(3)
O2 0.043(2) 0.159(5) 0.053(2) 0.000 0.0056(19) 0.000
Cl1 0.0459(8) 0.0383(7) 0.0480(7) 0.000 0.0208(6) 0.000
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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 Cl1 . 3_666 116.43(8) y
N1 Cu1 Cl1 . 3_656 116.43(7) ?
Cl1 Cu1 Cl1 3_666 3_656 105.58(7) ?
N1 Cu1 Cl1 . . 104.35(15) y
Cl1 Cu1 Cl1 3_666 . 106.64(4) ?
Cl1 Cu1 Cl1 3_656 . 106.64(4) ?
N1 Cu1 Cu1 . 3_666 125.08(9) ?
Cl1 Cu1 Cu1 3_666 3_666 55.55(4) ?
Cl1 Cu1 Cu1 3_656 3_666 117.68(5) ?
Cl1 Cu1 Cu1 . 3_666 51.09(4) ?
N1 Cu1 Cu1 . 3_656 125.08(9) ?
Cl1 Cu1 Cu1 3_666 3_656 117.68(5) ?
Cl1 Cu1 Cu1 3_656 3_656 55.55(4) ?
Cl1 Cu1 Cu1 . 3_656 51.09(4) ?
Cu1 Cu1 Cu1 3_666 3_656 80.60(6) ?
C5 N1 C1 . . 109.7(4) ?
C5 N1 C1 . 4_565 109.7(4) ?
C1 N1 C1 . 4_565 65.0(6) ?
C5 N1 Cu1 . . 127.0(4) ?
C1 N1 Cu1 . . 114.5(4) ?
C1 N1 Cu1 4_565 . 114.5(4) ?
C2 C1 N1 . . 120.7(6) ?
C2 C1 C1 . 4_565 96.7(5) ?
N1 C1 C1 . 4_565 57.5(3) ?
C2 C1 H1A . . 119.3 ?
N1 C1 H1A . . 120.0 ?
C1 C1 H1A 4_565 . 116.8 ?
C1 C2 C3 . . 118.9(6) ?
C1 C2 C2 . 4 96.7(5) ?
C3 C2 C2 . 4 107.1(4) ?
C1 C2 C2 . 4_565 83.3(5) ?
C3 C2 C2 . 4_565 72.9(4) ?
C2 C2 C2 4 4_565 180.0(4) ?
C1 C2 C3 . 4_565 105.7(6) ?
C2 C2 C3 4 4_565 138.6(3) ?
C1 C2 H2A . . 121.0 ?
C3 C2 H2A . . 120.1 ?
C2 C2 H2A 4 . 68.6 ?
C2 C2 H2A 4_565 . 111.4 ?
C3 C2 H2A 4_565 . 123.1 ?
C3 C3 C2 4_565 . 107.1(5) ?
C2 C3 C4 . . 119.1(6) ?
C2 C3 C6 . . 120.7(6) ?
C4 C3 C6 . . 120.2(6) ?
C2 C3 C6 . 4_565 127.2(5) ?
C4 C3 C6 . 4_565 95.9(5) ?
C6 C3 C2 . 4_565 116.6(5) ?
C5 C4 C3 . 4_565 116.3(5) ?
C5 C4 C3 . . 116.3(5) ?
C5 C4 H4A . . 122.1 ?
C3 C4 H4A 4_565 . 102.7 ?
C3 C4 H4A . . 121.6 ?
N1 C5 C4 . . 127.4(5) ?
N1 C5 H5A . . 113.2 ?
C4 C5 H5A . . 119.4 ?
O1 C6 O2 . . 127.0(6) ?
O1 C6 C3 . . 118.0(7) ?
O2 C6 C3 . . 114.0(6) ?
O1 C6 C3 . 4_565 127.6(6) ?
O2 C6 C3 . 4_565 91.4(5) ?
C6 C6 C3 4_565 4_565 50.0(3) ?
O1 O1 C6 4 . 116.2(5) ?
C6 O2 H2 4_565 . 106(5) ?
C6 O2 H2 . . 106(5) ?
Cu1 Cl1 Cu1 3_666 3_656 105.58(7) y
Cu1 Cl1 Cu1 3_666 . 73.36(4) y
Cu1 Cl1 Cu1 3_656 . 73.36(4) ?
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 . 1.976(5) y
Cu1 Cl1 3_666 2.3432(13) y
Cu1 Cl1 . 2.4831(18) y
Cu1 Cu1 3_666 2.8851(15) y
Cu1 Cu1 3_656 2.8851(15) ?
N1 C5 . 1.280(7) ?
N1 C1 . 1.486(8) ?
N1 C1 4_565 1.486(8) ?
C1 C2 . 1.362(10) ?
C1 C1 4_565 1.597(15) ?
C1 H1A . 0.9600 ?
C2 C3 . 1.389(9) ?
C2 H2A . 0.9601 ?
C3 C4 . 1.389(8) ?
C3 C6 . 1.495(9) ?
C4 C5 . 1.351(7) ?
C4 C3 4_565 1.389(8) ?
C4 H4A . 0.9600 ?
C5 H5A . 0.9582 ?
C6 O1 . 1.252(9) ?
C6 O2 . 1.365(8) ?
C6 C6 4_565 1.396(16) ?
O2 C6 4_565 1.365(8) ?
O2 H2 . 0.87(2) ?
Cl1 Cu1 3_666 2.3432(13) ?
Cl1 Cu1 3_656 2.3432(13) ?
