#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/10/1101017.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101017
loop_
_publ_author_name
'Raj Pal Sharma'
'Rajni Sharma'
'Ritu Bala'
'Miguel Quirós'
'Juan M. Salas'
_journal_name_full               'Journal of Coordination Chemistry'
_journal_page_first              1099
_journal_page_last               1104
_journal_paper_doi               10.1080/00958970500138355
_journal_volume                  58
_journal_year                    2005
_chemical_formula_sum            'C8 H32 Cl2 Co2 N8 O6 S4'
_chemical_formula_weight         653.42
_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     heavy
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                100.043(1)
_cell_angle_beta                 91.562(1)
_cell_angle_gamma                107.339(1)
_cell_formula_units_Z            1
_cell_length_a                   6.3067(4)
_cell_length_b                   7.7820(5)
_cell_length_c                   12.7658(8)
_cell_measurement_reflns_used    3923
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.27
_cell_measurement_theta_min      2.80
_cell_volume                     586.80(6)
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 66.06
_diffrn_measurement_device_type  'Bruker SMART APEX CCD system'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0140
_diffrn_reflns_av_sigmaI/netI    0.0149
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4977
_diffrn_reflns_theta_max         23.27
_diffrn_reflns_theta_min         1.63
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         149
_exptl_absorpt_coefficient_mu    2.040
_exptl_absorpt_correction_T_max  0.7919
_exptl_absorpt_correction_T_min  0.6052
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.849
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             336
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.12
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     139
_refine_ls_number_reflns         1687
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0203
_refine_ls_R_factor_gt           0.0199
_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)+(0.0300P)²+0.3000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0537
_refine_ls_wR_factor_ref         0.0539
_reflns_number_gt                1647
_reflns_number_total             1687
_reflns_threshold_expression     >2sigma(I)
_cod_database_code               1101017
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.5000 0.0000 0.5000 0.02289(12) Uani 1 2 d S . .
Cl Cl 0.19410(9) -0.07579(8) 0.38744(4) 0.03779(16) Uani 1 1 d . . .
N1 N 0.4209(3) -0.2540(2) 0.52240(14) 0.0326(4) Uani 1 1 d . . .
H11 H 0.3833 -0.3321 0.4592 0.039 Uiso 1 1 d R . .
H12 H 0.5384 -0.2728 0.5548 0.039 Uiso 1 1 d R . .
C1 C 0.2308(4) -0.2873(3) 0.5897(2) 0.0430(6) Uani 1 1 d . . .
H13 H 0.2208 -0.3931 0.6220 0.052 Uiso 1 1 d R . .
H14 H 0.0922 -0.3097 0.5471 0.052 Uiso 1 1 d R . .
C2 C 0.2738(4) -0.1176(3) 0.67438(19) 0.0414(6) Uani 1 1 d . . .
H23 H 0.1432 -0.1233 0.7138 0.050 Uiso 1 1 d R . .
H24 H 0.3981 -0.1070 0.7241 0.050 Uiso 1 1 d R . .
N2 N 0.3257(3) 0.0420(2) 0.62038(13) 0.0291(4) Uani 1 1 d . . .
H21 H 0.4034 0.1441 0.6668 0.035 Uiso 1 1 d R . .
H22 H 0.1983 0.0581 0.5970 0.035 Uiso 1 1 d R . .
Co2 Co 0.0000 0.5000 0.0000 0.02163(12) Uani 1 2 d S . .
S1 S 0.02512(8) 0.44871(7) 0.17265(4) 0.02864(15) Uani 1 1 d . . .
S2 S 0.34270(8) 0.45443(7) 0.21612(4) 0.02587(14) Uani 1 1 d . . .
O1T O 0.3416(3) 0.4327(2) 0.32654(11) 0.0377(4) Uani 1 1 d . . .
O2T O 0.4971(2) 0.6323(2) 0.20384(12) 0.0354(4) Uani 1 1 d . . .
O3T O 0.3922(3) 0.3060(2) 0.14413(12) 0.0385(4) Uani 1 1 d . . .
N3 N 0.2841(3) 0.6983(2) 0.02043(14) 0.0291(4) Uani 1 1 d . . .
H31 H 0.3695 0.6876 0.0751 0.035 Uiso 1 1 d R . .
H32 H 0.3574 0.6900 -0.0388 0.035 Uiso 1 1 d R . .
C3 C 0.2433(4) 0.8784(3) 0.04335(19) 0.0378(5) Uani 1 1 d . . .
H33 H 0.2104 0.9145 -0.0227 0.045 Uiso 1 1 d R . .
H34 H 0.3739 0.9714 0.0816 0.045 Uiso 1 1 d R . .
C4 C 0.0480(4) 0.8577(3) 0.11021(18) 0.0376(5) Uani 1 1 d . . .
H43 H 0.0902 0.8442 0.1813 0.045 Uiso 1 1 d R . .
H44 H -0.0022 0.9651 0.1165 0.045 Uiso 1 1 d R . .
N4 N -0.1324(3) 0.6923(2) 0.05686(13) 0.0291(4) Uani 1 1 d . . .
H41 H -0.2051 0.7192 0.0034 0.035 Uiso 1 1 d R . .
H42 H -0.2307 0.6529 0.1039 0.035 Uiso 1 1 d R . .
