#------------------------------------------------------------------------------
#$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006214.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_2006214
loop_
_publ_author_name
'Parvez, M.'
'Sabir, A. P.'
_publ_section_title
;
 Clemizole Tetrachlorocuprate(II) and Clemizole
 Tetrachlorocobaltate(II)
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              675
_journal_page_last               677
_journal_volume                  53
_journal_year                    1997
_chemical_formula_analytical     'C19 H22 Cl5 Co N3 '
_chemical_formula_moiety         '(C19 H22 Cl N3)[Co Cl4]'
_chemical_formula_structural     '(C19 H22 Cl N3)[Co Cl4]'
_chemical_formula_sum            'C19 H22 Cl5 Co N3'
_chemical_formula_weight         528.60
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 91.110(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.0400(10)
_cell_length_b                   23.282(3)
_cell_length_c                   13.7300(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    200
_cell_measurement_theta_max      20.0
_cell_measurement_theta_min      10.0
_cell_volume                     2250.0(5)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure
Corporation, 1988)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1995)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'SAPI91 (Fan, 1991)'
_diffrn_ambient_temperature      200
_diffrn_measurement_device       'Rigaku AFC-6S'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0855
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4465
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        1.39
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.367
_exptl_absorpt_correction_T_max  0.81
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_type
' empirical (North, Phillips & Mathews, 1968) '
_exptl_absorpt_process_details   ' \y-scan (3 reflections) '
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_density_meas      ' not measured '
_exptl_crystal_description       needle
_exptl_crystal_F_000             1076.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.36
_refine_diff_density_min         -0.42
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.31
_refine_ls_goodness_of_fit_obs   1.67
_refine_ls_hydrogen_treatment
'Geometrically idealized with C-H and N-H 0.95 \%A'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3992
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1134
_refine_ls_R_factor_obs          0.0566
_refine_ls_shift/esd_max         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      'w = 1/[\s^2^(Fo) + 0.014(Fo^2^)] '
_refine_ls_wR_factor_all         0.1568
_refine_ls_wR_factor_obs         0.0809
_reflns_number_observed          2129
_reflns_number_total             4116
_reflns_observed_criterion       '[I > 2.0\s(I)]'
_[local]_cod_data_source_file    fg1248.cif
_[local]_cod_data_source_block   2
_[local]_cod_cif_authors_sg_H-M  'P 21/c     '
_[local]_cod_chemical_formula_sum_orig 'C19 H22 Cl5 Co N3 '
_cod_original_cell_volume        2250.0(4)
_cod_database_code               2006214
loop_
_symmetry_equiv_pos_as_xyz
'   +x,   +y,   +z'
'   -x,1/2+y,1/2-z'
'   -x,   -y,   -z'
'   +x,1/2-y,1/2+z'
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
Co1 0.0297(5) 0.0276(5) 0.0298(5) 0.0008(5) -0.0013(4) 0.0024(5)
Cl1 0.0670(10) 0.0270(10) 0.0540(10) 0.0034(10) 0.0190(10) -0.0008(9)
Cl2 0.0460(10) 0.0410(10) 0.0300(10) -0.0003(9) -0.0054(8) 0.0050(9)
Cl3 0.0380(10) 0.0320(10) 0.0330(10) -0.0064(8) -0.0005(8) 0.0039(8)
Cl4 0.0340(10) 0.0420(10) 0.0280(10) 0.0029(9) -0.0041(8) 0.0077(8)
Cl5 0.0480(10) 0.077(2) 0.062(2) 0.0120(10) -0.0150(10) 0.0170(10)
N1 0.031(3) 0.017(3) 0.024(3) 0.000(2) 0.000(2) 0.004(2)
N2 0.028(3) 0.027(3) 0.020(3) 0.004(3) -0.001(2) 0.001(3)
N3 0.048(4) 0.033(4) 0.023(3) 0.004(3) -0.006(3) 0.002(3)
C1 0.020(4) 0.035(4) 0.019(4) 0.004(3) -0.003(3) -0.002(3)
C2 0.024(4) 0.020(4) 0.025(4) -0.003(3) -0.003(3) 0.000(3)
C3 0.041(4) 0.033(5) 0.025(4) -0.002(3) 0.004(3) -0.004(3)
C4 0.033(4) 0.034(5) 0.040(5) 0.003(3) 0.005(3) -0.019(4)
C5 0.033(4) 0.020(4) 0.053(5) 0.002(3) -0.001(4) -0.010(4)
C6 0.029(4) 0.024(4) 0.036(4) 0.005(3) 0.000(3) 0.005(3)
C7 0.019(4) 0.020(4) 0.028(4) 0.001(3) 0.000(3) -0.003(3)
C8 0.033(4) 0.029(4) 0.022(4) 0.000(3) 0.006(3) 0.003(3)
C9 0.034(4) 0.019(4) 0.021(4) 0.003(3) 0.003(3) -0.001(3)
C10 0.041(4) 0.028(4) 0.031(4) -0.002(3) 0.004(3) 0.003(3)
C11 0.048(5) 0.031(4) 0.030(4) 0.010(4) 0.004(4) 0.013(3)
C12 0.033(4) 0.041(5) 0.023(4) 0.005(4) -0.006(3) 0.002(3)
C13 0.040(5) 0.027(4) 0.032(4) -0.007(4) -0.002(4) -0.005(3)
C14 0.047(5) 0.020(4) 0.033(4) 0.003(3) 0.003(4) 0.005(3)
C15 0.040(4) 0.031(4) 0.026(4) 0.003(3) -0.002(3) -0.002(3)
C16 0.069(6) 0.036(5) 0.052(5) 0.019(5) 0.005(4) -0.009(4)
C17 0.147(11) 0.041(6) 0.074(8) 0.016(7) 0.017(8) -0.007(5)
C18 0.148(10) 0.044(6) 0.064(7) -0.043(7) 0.042(7) -0.014(5)
C19 0.069(6) 0.036(5) 0.053(5) -0.012(4) 0.019(5) -0.001(4)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
Co1 0.20782(12) 0.19251(4) 0.36375(7) 0.0291(3) Uij
Cl1 0.3096(3) 0.11385(8) 0.28750(10) 0.0493(6) Uij
Cl2 0.1835(2) 0.18262(8) 0.52840(10) 0.0392(6) Uij
Cl3 0.4188(2) 0.26756(7) 0.34450(10) 0.0344(5) Uij
Cl4 -0.0794(2) 0.21943(7) 0.29700(10) 0.0348(5) Uij
Cl5 0.3180(3) 0.02820(10) 0.9298(2) 0.0626(8) Uij
N1 -0.2858(7) 0.1539(2) 0.4672(4) 0.024(2) Uij
N2 -0.3416(7) 0.1100(2) 0.6044(4) 0.025(2) Uij
N3 -0.3818(8) 0.2682(2) 0.5501(4) 0.035(2) Uij
C1 -0.3342(9) 0.1612(3) 0.5601(4) 0.025(2) Uij
C2 -0.2565(8) 0.0954(3) 0.4498(5) 0.023(2) Uij
C3 -0.2041(9) 0.0654(3) 0.3672(5) 0.033(2) Uij
C4 -0.1895(9) 0.0067(3) 0.3767(5) 0.035(2) Uij
C5 -0.2276(9) -0.0211(3) 0.4651(5) 0.035(2) Uij
C6 -0.2790(9) 0.0089(3) 0.5470(5) 0.030(2) Uij
C7 -0.2917(8) 0.0675(3) 0.5370(5) 0.022(2) Uij
C8 -0.3870(9) 0.0991(3) 0.7067(4) 0.028(2) Uij
C9 -0.2125(9) 0.0819(3) 0.7661(4) 0.025(2) Uij
C10 -0.2002(10) 0.0282(3) 0.8082(5) 0.033(2) Uij
C11 -0.0389(10) 0.0120(3) 0.8596(5) 0.036(2) Uij
C12 0.1107(9) 0.0495(3) 0.8685(5) 0.032(2) Uij
C13 0.1015(10) 0.1040(3) 0.8283(5) 0.033(2) Uij
C14 -0.0596(10) 0.1197(3) 0.7760(5) 0.033(2) Uij
C15 -0.3799(9) 0.2161(3) 0.6121(5) 0.032(2) Uij
C16 -0.4864(11) 0.3162(3) 0.6014(6) 0.052(3) Uij
C17 -0.3918(18) 0.3683(4) 0.5667(7) 0.087(4) Uij
C18 -0.1900(17) 0.3539(4) 0.5538(7) 0.085(4) Uij
C19 -0.1888(11) 0.2911(3) 0.5232(6) 0.052(3) Uij
H1 -0.2732 0.1837 0.4205 0.0288 Uij
H3 -0.4498 0.2594 0.4915 0.0417 Uij
H31 -0.1796 0.0843 0.3075 0.0398 Uij
H41 -0.1528 -0.0155 0.3222 0.0423 Uij
H51 -0.2176 -0.0617 0.4684 0.0422 Uij
H61 -0.3043 -0.0099 0.6068 0.0356 Uij
H81 -0.4392 0.1330 0.7338 0.0332 Uij
H82 -0.4777 0.0689 0.7093 0.0332 Uij
H101 -0.3036 0.0022 0.8016 0.0397 Uij
H111 -0.0312 -0.0250 0.8886 0.0437 Uij
H131 0.2044 0.1301 0.8365 0.0399 Uij
H141 -0.0665 0.1566 0.7466 0.0398 Uij
H151 -0.2875 0.2215 0.6627 0.0386 Uij
H152 -0.5019 0.2121 0.6397 0.0386 Uij
H161 -0.6173 0.3163 0.5834 0.0624 Uij
H162 -0.4732 0.3127 0.6701 0.0624 Uij
H171 -0.4474 0.3801 0.5064 0.1047 Uij
H172 -0.4035 0.3982 0.6132 0.1047 Uij
H181 -0.1369 0.3774 0.5047 0.1020 Uij
H182 -0.1207 0.3590 0.6132 0.1020 Uij
H191 -0.0908 0.2709 0.5572 0.0628 Uij
H192 -0.1704 0.2879 0.4551 0.0628 Uij
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.003 0.002 'International Tables'
H 0.000 0.000 'International Tables'
N 0.006 0.003 'International Tables'
Cl 0.148 0.159 'International Tables'
Co 0.349 0.972 'International Tables'
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
Cl1 Co1 Cl2 114.36(8) yes
Cl1 Co1 Cl3 110.70(8) yes
Cl1 Co1 Cl4 108.99(8) yes
Cl2 Co1 Cl3 104.48(7) yes
Cl2 Co1 Cl4 109.94(7) yes
Cl3 Co1 Cl4 108.16(7) yes
C1 N1 C2 109.1(5) yes
C1 N2 C7 108.4(5) yes
C1 N2 C8 126.9(5) yes
C7 N2 C8 124.7(5) yes
C15 N3 C16 109.6(5) yes
C15 N3 C19 115.5(5) yes
C16 N3 C19 107.4(5) yes
N1 C1 N2 109.5(6) no
N1 C1 C15 128.5(6) no
N2 C1 C15 122.0(6) no
N1 C2 C3 132.2(6) no
N1 C2 C7 106.2(5) no
C3 C2 C7 121.6(6) no
C2 C3 C4 116.3(6) no
C3 C4 C5 121.6(6) no
C4 C5 C6 121.9(6) no
C5 C6 C7 116.0(6) no
N2 C7 C2 106.8(5) no
N2 C7 C6 130.6(6) no
C2 C7 C6 122.6(6) no
N2 C8 C9 111.8(5) no
C8 C9 C10 120.5(6) no
C8 C9 C14 120.2(6) no
C10 C9 C14 119.3(6) no
C9 C10 C11 120.5(6) no
C10 C11 C12 119.6(6) no
Cl5 C12 C11 119.6(5) no
Cl5 C12 C13 119.1(5) no
C11 C12 C13 121.2(6) no
C12 C13 C14 118.8(6) no
C9 C14 C13 120.6(6) no
N3 C15 C1 115.0(5) no
N3 C16 C17 103.3(7) no
C16 C17 C18 107.2(8) no
C17 C18 C19 105.2(8) no
N3 C19 C18 105.2(7) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 Cl1 2.234(2) yes
Co1 Cl2 2.282(2) yes
Co1 Cl3 2.312(2) yes
Co1 Cl4 2.291(2) yes
Cl5 C12 1.743(7) yes
N1 C1 1.337(7) yes
N1 C2 1.400(7) yes
N2 C1 1.339(8) yes
N2 C7 1.405(7) yes
N2 C8 1.469(7) yes
N3 C15 1.483(8) yes
N3 C16 1.518(8) yes
N3 C19 1.512(9) yes
C1 C15 1.502(8) no
C2 C3 1.387(8) no
C2 C7 1.388(8) no
C3 C4 1.375(9) no
C4 C5 1.406(9) no
C5 C6 1.378(9) no
C6 C7 1.374(8) no
C8 C9 1.515(8) no
C9 C10 1.380(8) no
C9 C14 1.395(9) no
C10 C11 1.378(9) no
C11 C12 1.373(9) no
C12 C13 1.384(9) no
C13 C14 1.380(9) no
C16 C17 1.468(12) no
C17 C18 1.474(13) no
C18 C19 1.521(10) no