#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:44:53 +0100 (jue 24 de mar de 2016) $
#$Revision: 179594 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/58/4505852.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_4505852
loop_
_publ_author_name
'Papaefstathiou, Giannis S.'
'Tsohos, Alexandros'
'Raptopoulou, Catherine P.'
'Terzis, Aris'
'Psycharis, Vassilis'
'Gatteschi, Dante'
'Perlepes, Spyros P.'
_publ_section_title
;
 Crystal Engineering:  Stacking Interactions Control the Crystal
 Structures of Benzothiadiazole (btd) and Its Complexes with Copper(II)
 and Copper(I) Chlorides
;
_journal_issue                   3
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              191
_journal_paper_doi               10.1021/cg010284e
_journal_volume                  1
_journal_year                    2001
_chemical_formula_sum            'C6 H4 Cl Cu N2 S'
_chemical_formula_weight         235.16
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           46
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'I 2 -2b'
_symmetry_space_group_name_H-M   'I b m 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   3.840(2)
_cell_length_b                   12.229(5)
_cell_length_c                   15.724(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      11.5
_cell_measurement_theta_min      5.2
_cell_volume                     738.4(6)
_computing_cell_refinement
'Program LEAST (UCLA Crystallographic package, C.E.Strouse 1994)'
_computing_data_collection
'Program COLLECT (UCLA Crystallographic package, C.E.Strouse 1994)'
_computing_data_reduction
'Program REDUCE (UCLA Crystallographic package, C.E.Strouse 1994)'
_computing_molecular_graphics    ORTEP
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device       'Crystal Logic Dual Goniometer'
_diffrn_measurement_method       'theta-2theta 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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0459
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            842
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         2.59
_diffrn_standards_decay_%        2.7
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.522
_exptl_absorpt_correction_T_max  0.916
_exptl_absorpt_correction_T_min  0.600
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.116
_exptl_crystal_density_meas      2.08
_exptl_crystal_density_method    'flaoting method'
_exptl_crystal_description       parallelipiped
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.199
_refine_diff_density_min         -0.235
_refine_diff_density_rms         0.050
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.088
_refine_ls_goodness_of_fit_obs   1.101
_refine_ls_matrix_type           full
_refine_ls_number_parameters     61
_refine_ls_number_reflns         842
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.088
_refine_ls_restrained_S_obs      1.101
_refine_ls_R_factor_all          0.0271
_refine_ls_R_factor_obs          0.0238
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0000P)²+0.0145P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0663
_refine_ls_wR_factor_obs         0.0638
_reflns_number_observed          768
_reflns_number_total             842
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            cg010284e_s2.cif
_cod_data_source_block           shel93
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0145P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0145P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        738.3(5)
_cod_original_sg_symbol_H-M      Ibm2
_cod_database_code               4505852
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x, y+1/2, z'
'x, -y+1/2, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1, z+1/2'
'x+1/2, -y+1, z+1/2'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu 0.0799(4) 0.0251(3) 0.0426(3) 0.000 0.000 0.0019(2)
Cl 0.0602(7) 0.0598(8) 0.0332(5) 0.000 0.000 -0.0075(6)
S 0.0440(5) 0.0274(4) 0.0273(4) 0.000 0.0026(6) 0.000
N 0.0498(14) 0.0252(10) 0.0328(11) -0.0023(10) 0.0017(10) -0.0016(9)
C1 0.0376(13) 0.0223(13) 0.0316(12) -0.0008(11) -0.0015(11) -0.0003(13)
C2 0.064(2) 0.0286(14) 0.044(2) 0.0064(14) 0.006(2) -0.0069(15)
C3 0.053(2) 0.055(2) 0.0318(14) 0.0083(14) 0.0034(13) -0.008(2)
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
Cu Cu 0.0000 0.5000 0.68939(2) 0.0492(2) Uani 1 d S
Cl Cl 0.0000 0.5000 0.10078(7) 0.0511(3) Uani 1 d S
S S 0.1378(3) 0.7500 0.68406(8) 0.0329(2) Uani 1 d S
N N 0.0150(7) 0.6488(2) 0.7446(2) 0.0359(5) Uani 1 d .
C1 C -0.1259(8) 0.6914(2) 0.8158(2) 0.0305(6) Uani 1 d .
C2 C -0.2617(10) 0.6341(3) 0.8865(2) 0.0454(8) Uani 1 d .
C3 C -0.3927(10) 0.6926(3) 0.9522(2) 0.0465(8) Uani 1 d .
H2 H -0.2380(113) 0.5510(37) 0.8855(26) 0.061(11) Uiso 1 d .
H3 H -0.4824(112) 0.6612(48) 0.9974(31) 0.062(14) Uiso 1 d .
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'
S S 0.1246 0.1234 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N Cu N 129.0(2) . 2_565
N Cu Cl 106.02(8) . 7_445
N Cu Cl 103.29(7) 2_565 7_445
N Cu Cl 103.29(7) . 7_545
N Cu Cl 106.02(8) 2_565 7_545
Cl Cu Cl 108.06(6) 7_445 7_545
Cu Cl Cu 108.05(6) 7_444 7_544
N S N 98.7(2) . 4_565
C1 N S 107.9(2) . .
C1 N Cu 134.0(2) . .
S N Cu 116.18(14) . .
N C1 C2 127.5(3) . .
N C1 C1 112.8(2) . 4_565
C2 C1 C1 119.7(2) . 4_565
C3 C2 C1 118.4(3) . .
C2 C3 C3 121.9(2) . 4_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu N 2.017(3) .
Cu N 2.017(3) 2_565
Cu Cl 2.3721(10) 7_445
Cu Cl 2.3722(10) 7_545
Cl Cu 2.3722(10) 7_444
Cl Cu 2.3722(10) 7_544
S N 1.631(3) .
S N 1.631(3) 4_565
N C1 1.348(4) .
C1 C2 1.414(4) .
C1 C1 1.432(5) 4_565
C2 C3 1.353(5) .
C3 C3 1.404(8) 4_565
