#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:44:53 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179594 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/58/4505851.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_4505851
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 Cl2 Cu N2 S'
_chemical_formula_weight         270.61
_chemical_name_systematic
; 
 ? 
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 97.63(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   3.719(3)
_cell_length_b                   12.62(1)
_cell_length_c                   8.800(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      11.7
_cell_measurement_theta_min      5.4
_cell_volume                     409.4(5)
_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 diffractometer'
_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  0.0104
_diffrn_reflns_av_sigmaI/netI    0.0398
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            880
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         2.84
_diffrn_standards_decay_%        0.2
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.508
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.97
_exptl_absorpt_correction_type   'psi-scan empirical'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.196
_exptl_crystal_density_meas      2.18
_exptl_crystal_density_method    'floating method'
_exptl_crystal_description       parallelipiped
_exptl_crystal_F_000             266
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.141
_refine_diff_density_min         -1.048
_refine_diff_density_rms         0.233
_refine_ls_extinction_coef       0.0343(96)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.053
_refine_ls_goodness_of_fit_obs   1.054
_refine_ls_matrix_type           full
_refine_ls_number_parameters     67
_refine_ls_number_reflns         761
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_restrained_S_obs      1.054
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_obs          0.0510
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1140P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1326
_refine_ls_wR_factor_obs         0.1280
_reflns_number_observed          712
_reflns_number_total             761
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            cg010284e_s1.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^)+(0.1140P)^2^+0.0000P] 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^)+(0.1140P)^2^+0.0000P] 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        409.2(5)
_cod_original_sg_symbol_H-M      P21/m
_cod_database_code               4505851
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_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 0.0278(5) 0.0077(5) 0.0226(5) -0.0003(2) 0.0018(3) 0.0016(2)
Cl1 0.0268(6) 0.0184(6) 0.0245(6) 0.0016(3) 0.0030(4) 0.0022(3)
N1 0.0304(14) 0.0113(14) 0.0217(14) 0.0000(11) 0.0061(11) 0.0012(12)
S2 0.0456(8) 0.0081(7) 0.0207(7) 0.000 0.0096(5) 0.000
C6 0.046(2) 0.027(2) 0.022(2) 0.0053(14) 0.011(2) -0.002(2)
C7 0.036(2) 0.018(2) 0.026(2) 0.0063(14) 0.0068(14) -0.002(2)
C9 0.0180(15) 0.014(2) 0.024(2) -0.0024(13) 0.0052(12) 0.0005(13)
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 0.5000 0.0000 0.5000 0.0195(4) Uani 1 d S
Cl1 Cl 0.0467(2) 0.05777(6) 0.32053(8) 0.0233(4) Uani 1 d .
N1 N 0.5488(8) 0.1531(2) 0.5905(3) 0.0209(7) Uani 1 d .
S2 S 0.5735(4) 0.2500 0.47031(14) 0.0243(5) Uani 1 d S
C6 C 0.4604(10) 0.1930(4) 0.9949(4) 0.0310(10) Uani 1 d .
C7 C 0.4935(10) 0.1358(3) 0.8678(4) 0.0264(8) Uani 1 d .
C9 C 0.5241(7) 0.1931(3) 0.7296(3) 0.0182(7) Uani 1 d .
H6 H 0.4259(134) 0.1582(49) 1.0817(57) 0.052(13) Uiso 1 d .
H7 H 0.5000(101) 0.0533(37) 0.8547(45) 0.026(10) 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
N1 Cu N1 180.000(1) 3_656 .
N1 Cu Cl1 90.72(9) 3_656 .
N1 Cu Cl1 89.28(9) . .
N1 Cu Cl1 89.28(9) 3_656 3_656
N1 Cu Cl1 90.72(9) . 3_656
Cl1 Cu Cl1 180.0 . 3_656
C9 N1 S2 109.2(2) . .
C9 N1 Cu 133.2(2) . .
S2 N1 Cu 117.16(15) . .
N1 S2 N1 97.4(2) . 4_565
C7 C6 C6 122.3(2) . 4_565
C6 C7 C9 117.3(4) . .
N1 C9 C7 127.5(3) . .
N1 C9 C9 112.1(2) . 4_565
C7 C9 C9 120.3(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 N1 2.088(3) 3_656
Cu N1 2.088(3) .
Cu Cl1 2.2719(13) .
Cu Cl1 2.2719(13) 3_656
N1 C9 1.339(4) .
N1 S2 1.627(3) .
S2 N1 1.627(3) 4_565
C6 C7 1.350(5) .
C6 C6 1.438(10) 4_565
C7 C9 1.433(5) .
C9 C9 1.435(7) 4_565
