#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/30/2203058.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_2203058
loop_
_publ_author_name
'Tian-Tian Pan'
'Duan-Jun Xu'
_publ_section_title
;
 Quinolinium trichloro(quinoline-κN)cobaltate(II)
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m56
_journal_page_last               m58
_journal_paper_doi               10.1107/S1600536803028149
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '(C9 H8 N) [Co Cl3 (C9 H7 N)]'
_chemical_formula_moiety         'C9 H7 Cl3 Co N 1-, C9 H8 N 1+'
_chemical_formula_sum            'C18 H15 Cl3 Co N2'
_chemical_formula_weight         424.60
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.313(2)
_cell_angle_beta                 94.589(2)
_cell_angle_gamma                106.191(3)
_cell_formula_units_Z            2
_cell_length_a                   8.2395(6)
_cell_length_b                   9.4931(7)
_cell_length_c                   11.9704(9)
_cell_measurement_reflns_used    5288
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      24.0
_cell_measurement_theta_min      2.9
_cell_volume                     882.56(11)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_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  0.020
_diffrn_reflns_av_sigmaI/netI    0.019
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6256
_diffrn_reflns_theta_full        25.1
_diffrn_reflns_theta_max         25.1
_diffrn_reflns_theta_min         1.7
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.428
_exptl_absorpt_correction_T_max  0.792
_exptl_absorpt_correction_T_min  0.680
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             430
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.35
_refine_diff_density_min         -0.26
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3100
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.038
_refine_ls_R_factor_gt           0.032
_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)+(0.0358P)²+0.5005P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.076
_refine_ls_wR_factor_ref         0.079
_reflns_number_gt                2723
_reflns_number_total             3100
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            cv6252.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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_database_code               2203058
_cod_database_fobs_code          2203058
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_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_type_symbol
Co 0.24021(4) 0.34749(3) 0.26950(3) 0.04265(12) Uani d . 1 Co
Cl1 0.11133(11) 0.31935(11) 0.42726(7) 0.0778(3) Uani d . 1 Cl
Cl2 0.17021(9) 0.14273(7) 0.13559(6) 0.0593(2) Uani d . 1 Cl
Cl3 0.52367(8) 0.42345(7) 0.33229(6) 0.05235(18) Uani d . 1 Cl
N1 0.1422(2) 0.4993(2) 0.20211(16) 0.0398(4) Uani d . 1 N
N2 0.4532(3) 0.7398(2) 0.43838(19) 0.0543(6) Uani d . 1 N
H2A 0.4985 0.6778 0.4643 0.065 Uiso calc R 1 H
C1 -0.0146(3) 0.4978(3) 0.2207(2) 0.0486(6) Uani d . 1 C
H1 -0.0694 0.4333 0.2668 0.058 Uiso calc R 1 H
C2 -0.1025(3) 0.5866(3) 0.1756(2) 0.0542(7) Uani d . 1 C
H2 -0.2133 0.5800 0.1902 0.065 Uiso calc R 1 H
C3 -0.0235(3) 0.6830(3) 0.1098(2) 0.0512(6) Uani d . 1 C
H3 -0.0794 0.7444 0.0798 0.061 Uiso calc R 1 H
C4 0.2329(4) 0.7878(3) 0.0196(2) 0.0515(6) Uani d . 1 C
H4 0.1816 0.8515 -0.0115 0.062 Uiso calc R 1 H
C5 0.3933(4) 0.7896(3) -0.0002(2) 0.0563(7) Uani d . 1 C
H5 0.4516 0.8549 -0.0444 0.068 Uiso calc R 1 H
C6 0.4712(3) 0.6939(3) 0.0455(2) 0.0511(6) Uani d . 1 C
H6 0.5806 0.6954 0.0306 0.061 Uiso calc R 1 H
C7 0.3899(3) 0.5986(3) 0.1114(2) 0.0442(6) Uani d . 1 C
H7 0.4439 0.5361 0.1416 0.053 Uiso calc R 1 H
C8 0.2233(3) 0.5946(2) 0.13410(18) 0.0353(5) Uani d . 1 C
C9 0.1433(3) 0.6899(3) 0.0872(2) 0.0411(5) Uani d . 1 C
C11 0.2983(4) 0.7360(3) 0.4598(2) 0.0597(7) Uani d . 1 C
H11 0.2414 0.6677 0.5024 0.072 Uiso calc R 1 H
C12 0.2194(4) 0.8321(3) 0.4198(2) 0.0569(7) Uani d . 1 C
H12 0.1098 0.8295 0.4350 0.068 Uiso calc R 1 H
C13 0.3049(3) 0.9314(3) 0.3573(2) 0.0483(6) Uani d . 1 C
H13 0.2522 0.9961 0.3290 0.058 Uiso calc R 1 H
C14 0.5671(4) 1.0400(3) 0.2733(2) 0.0498(6) Uani d . 1 C
H14 0.5200 1.1075 0.2442 0.060 Uiso calc R 1 H
C15 0.7274(4) 1.0407(3) 0.2564(3) 0.0599(7) Uani d . 1 C
H15 0.7903 1.1094 0.2164 0.072 Uiso calc R 1 H
C16 0.7993(4) 0.9393(3) 0.2982(3) 0.0624(8) Uani d . 1 C
H16 0.9096 0.9410 0.2853 0.075 Uiso calc R 1 H
C17 0.7116(4) 0.8380(3) 0.3575(3) 0.0571(7) Uani d . 1 C
H17 0.7605 0.7703 0.3846 0.069 Uiso calc R 1 H
C18 0.5465(3) 0.8372(2) 0.3770(2) 0.0414(5) Uani d . 1 C
C19 0.4706(3) 0.9374(2) 0.33509(19) 0.0392(5) Uani d . 1 C
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'
Co Co 0.3494 0.9721 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
N1 Co Cl2 106.12(6) y
N1 Co Cl1 103.13(6) y
Cl2 Co Cl1 114.55(3) y
N1 Co Cl3 116.62(6) y
Cl2 Co Cl3 111.45(3) y
Cl1 Co Cl3 104.98(3) y
C1 N1 C8 118.0(2) ?
C1 N1 Co 116.98(16) ?
C8 N1 Co 124.86(15) ?
C11 N2 C18 123.6(2) ?
C11 N2 H2A 118.2 ?
C18 N2 H2A 118.2 ?
N1 C1 C2 124.0(2) ?
N1 C1 H1 118.0 ?
C2 C1 H1 118.0 ?
C3 C2 C1 118.8(2) ?
C3 C2 H2 120.6 ?
C1 C2 H2 120.6 ?
C2 C3 C9 119.8(2) ?
C2 C3 H3 120.1 ?
C9 C3 H3 120.1 ?
C5 C4 C9 120.4(2) ?
C5 C4 H4 119.8 ?
C9 C4 H4 119.8 ?
C4 C5 C6 120.3(2) ?
C4 C5 H5 119.8 ?
C6 C5 H5 119.8 ?
C7 C6 C5 121.1(3) ?
C7 C6 H6 119.4 ?
C5 C6 H6 119.4 ?
C6 C7 C8 119.9(2) ?
C6 C7 H7 120.0 ?
C8 C7 H7 120.0 ?
N1 C8 C9 121.0(2) ?
N1 C8 C7 119.8(2) ?
C9 C8 C7 119.2(2) ?
C3 C9 C8 118.4(2) ?
C3 C9 C4 122.7(2) ?
C8 C9 C4 119.0(2) ?
N2 C11 C12 120.6(3) ?
N2 C11 H11 119.7 ?
C12 C11 H11 119.7 ?
C13 C12 C11 118.8(3) ?
C13 C12 H12 120.6 ?
C11 C12 H12 120.6 ?
C12 C13 C19 121.0(2) ?
C12 C13 H13 119.5 ?
C19 C13 H13 119.5 ?
C15 C14 C19 120.4(2) ?
C15 C14 H14 119.8 ?
C19 C14 H14 119.8 ?
C14 C15 C16 120.6(3) ?
C14 C15 H15 119.7 ?
C16 C15 H15 119.7 ?
C17 C16 C15 121.3(3) ?
C17 C16 H16 119.3 ?
C15 C16 H16 119.3 ?
C16 C17 C18 118.8(3) ?
C16 C17 H17 120.6 ?
C18 C17 H17 120.6 ?
N2 C18 C17 121.5(2) ?
N2 C18 C19 117.5(2) ?
C17 C18 C19 121.0(2) ?
C13 C19 C18 118.5(2) ?
C13 C19 C14 123.6(2) ?
C18 C19 C14 117.9(2) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Co N1 2.0643(19) y
Co Cl2 2.2375(7) y
Co Cl1 2.2525(8) y
Co Cl3 2.2722(7) y
N1 C1 1.325(3) ?
N1 C8 1.375(3) ?
N2 C11 1.314(4) ?
N2 C18 1.369(3) ?
N2 H2A 0.8600 ?
C1 C2 1.392(4) ?
C1 H1 0.9300 ?
C2 C3 1.356(4) ?
C2 H2 0.9300 ?
C3 C9 1.407(4) ?
C3 H3 0.9300 ?
C4 C5 1.357(4) ?
C4 C9 1.412(4) ?
C4 H4 0.9300 ?
C5 C6 1.397(4) ?
C5 H5 0.9300 ?
C6 C7 1.357(3) ?
C6 H6 0.9300 ?
C7 C8 1.411(3) ?
C7 H7 0.9300 ?
C8 C9 1.410(3) ?
C11 C12 1.375(4) ?
C11 H11 0.9300 ?
C12 C13 1.365(4) ?
C12 H12 0.9300 ?
C13 C19 1.399(3) ?
C13 H13 0.9300 ?
C14 C15 1.350(4) ?
C14 C19 1.413(3) ?
C14 H14 0.9300 ?
C15 C16 1.392(4) ?
C15 H15 0.9300 ?
C16 C17 1.358(4) ?
C16 H16 0.9300 ?
C17 C18 1.397(4) ?
C17 H17 0.9300 ?
C18 C19 1.403(3) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N2 H2a Cl3 . 0.86 2.76 3.310(2) 124 y
N2 H2a Cl3 2_666 0.86 2.75 3.359(2) 130 y
