#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:23:36 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180336 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/05/7200550.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_7200550
loop_
_publ_author_name
'Yu, Jie-Hui'
'Wang, Xu-Mei'
'Ye, Ling'
'Hou, Qin'
'Yang, Qing-Feng'
'Xu, Ji-Qing'
_publ_section_title
;
 Organically templated chained chlorocadmates and cadmium-chloro
 thiocyanates
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              1037
_journal_paper_doi               10.1039/b817781c
_journal_volume                  11
_journal_year                    2009
_chemical_formula_sum            'C8 H13 Cl N4 S2 Zn'
_chemical_formula_weight         330.16
_chemical_name_systematic
;
?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.839(2)
_cell_length_b                   12.536(3)
_cell_length_c                   18.910(4)
_cell_measurement_temperature    293(2)
_cell_volume                     2569.4(9)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        PROCESS-AUTO
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       w
_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  0.0831
_diffrn_reflns_av_sigmaI/netI    0.0690
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            22749
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.25
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.422
_exptl_absorpt_correction_T_max  0.5
_exptl_absorpt_correction_T_min  0.2702
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;Higashi, T.(1995).Program for Absorption Correction.
Rigaku Corporation, Tokyo,Japan.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.707
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.474
_exptl_crystal_size_mid          0.255
_exptl_crystal_size_min          0.221
_refine_diff_density_max         0.762
_refine_diff_density_min         -0.446
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     149
_refine_ls_number_reflns         2941
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.144
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0512
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0349P)²+3.8669P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1135
_refine_ls_wR_factor_ref         0.1186
_reflns_number_gt                2337
_reflns_number_total             2941
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b817781c.txt
_cod_data_source_block           6
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7200550
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, 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
Zn1 Zn 0.76966(4) -0.37904(3) 0.35684(2) 0.02837(15) Uani 1 1 d . . .
S1 S 0.44094(11) -0.13371(10) 0.37258(8) 0.0544(3) Uani 1 1 d . . .
S2 S 0.70821(11) -0.57863(9) 0.56142(6) 0.0457(3) Uani 1 1 d . . .
Cl1 Cl 0.76985(9) -0.45988(8) 0.25268(5) 0.0369(2) Uani 1 1 d . . .
N1 N 0.9199(3) -0.2753(2) 0.36082(14) 0.0241(6) Uani 1 1 d . . .
N2 N 1.0944(3) -0.1418(2) 0.36626(16) 0.0309(7) Uani 1 1 d . . .
N3 N 0.7761(3) -0.4711(3) 0.44040(18) 0.0428(8) Uani 1 1 d . . .
N4 N 0.6233(3) -0.2881(3) 0.37058(19) 0.0448(9) Uani 1 1 d . . .
C1 C 0.8779(4) -0.1695(3) 0.3356(2) 0.0386(9) Uani 1 1 d . . .
H1A H 0.8080 -0.1464 0.3637 0.046 Uiso 1 1 calc R . .
H1B H 0.8511 -0.1753 0.2868 0.046 Uiso 1 1 calc R . .
C2 C 0.9805(4) -0.0867(3) 0.3408(3) 0.0416(10) Uani 1 1 d . . .
H2A H 0.9952 -0.0547 0.2949 0.050 Uiso 1 1 calc R . .
H2B H 0.9572 -0.0307 0.3736 0.050 Uiso 1 1 calc R . .
C3 C 0.9659(4) -0.2657(3) 0.4344(2) 0.0414(10) Uani 1 1 d . . .
H3A H 0.9935 -0.3349 0.4509 0.050 Uiso 1 1 calc R . .
H3B H 0.8995 -0.2419 0.4649 0.050 Uiso 1 1 calc R . .
C4 C 1.0727(4) -0.1863(3) 0.4382(2) 0.0402(9) Uani 1 1 d . . .
H4A H 1.0527 -0.1293 0.4709 0.048 Uiso 1 1 calc R . .
H4B H 1.1465 -0.2219 0.4550 0.048 Uiso 1 1 calc R . .
C5 C 1.0235(3) -0.3111(3) 0.3159(2) 0.0376(9) Uani 1 1 d . . .
H5A H 0.9944 -0.3216 0.2678 0.045 Uiso 1 1 calc R . .
H5B H 1.0543 -0.3788 0.3332 0.045 Uiso 1 1 calc R . .
C6 C 1.1279(3) -0.2289(3) 0.3160(2) 0.0361(9) Uani 1 1 d . . .
H6A H 1.2045 -0.2624 0.3307 0.043 Uiso 1 1 calc R . .
H6B H 1.1392 -0.2001 0.2689 0.043 Uiso 1 1 calc R . .
C7 C 0.7499(3) -0.5155(3) 0.4905(2) 0.0307(8) Uani 1 1 d . . .
C8 C 0.5461(4) -0.2244(3) 0.3718(2) 0.0360(9) Uani 1 1 d . . .
H1C H 1.160(4) -0.097(3) 0.368(2) 0.039(12) Uiso 1 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'
Zn Zn 0.2839 1.4301 '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
_geom_angle_publ_flag
N3 Zn1 N4 105.28(15) . . ?
N3 Zn1 N1 108.10(13) . . ?
N4 Zn1 N1 105.22(14) . . ?
N3 Zn1 Cl1 116.61(11) . . ?
N4 Zn1 Cl1 112.50(11) . . ?
N1 Zn1 Cl1 108.47(8) . . ?
C5 N1 C1 108.7(3) . . ?
C5 N1 C3 107.9(3) . . ?
C1 N1 C3 109.4(3) . . ?
C5 N1 Zn1 112.5(2) . . ?
C1 N1 Zn1 107.9(2) . . ?
C3 N1 Zn1 110.3(2) . . ?
C4 N2 C6 110.2(3) . . ?
C4 N2 C2 109.7(3) . . ?
C6 N2 C2 109.6(3) . . ?
C7 N3 Zn1 162.5(3) . . ?
C8 N4 Zn1 169.8(3) . . ?
N1 C1 C2 111.4(3) . . ?
N2 C2 C1 108.0(3) . . ?
N1 C3 C4 110.6(3) . . ?
N2 C4 C3 108.7(3) . . ?
N1 C5 C6 110.9(3) . . ?
N2 C6 C5 108.3(3) . . ?
N3 C7 S2 178.4(4) . . ?
N4 C8 S1 178.6(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N3 1.958(4) . ?
Zn1 N4 1.971(4) . ?
Zn1 N1 2.085(3) . ?
Zn1 Cl1 2.2150(10) . ?
S1 C8 1.610(4) . ?
S2 C7 1.622(4) . ?
N1 C5 1.478(4) . ?
N1 C1 1.481(5) . ?
N1 C3 1.483(4) . ?
N2 C4 1.489(5) . ?
N2 C6 1.493(5) . ?
N2 C2 1.494(5) . ?
N3 C7 1.135(5) . ?
N4 C8 1.157(5) . ?
C1 C2 1.524(5) . ?
C3 C4 1.527(5) . ?
C5 C6 1.530(5) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H1C S2 0.90(5) 2.63(4) 3.321(3) 134(4) 4_546
N2 H1C Cl1 0.90(5) 2.96(4) 3.525(3) 122(3) 3_755
