#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/51/7035144.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_7035144
loop_
_publ_author_name
'Guo, Bing'
'Zhang, Xiao'
'Yu, Jie-Hui'
'Xu, Ji-Qing'
_publ_section_title
;
 New organically templated thiocyanatocadmates and chlorocuprate(ii):
 synthesis and structural characterization.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11470
_journal_page_last               11481
_journal_paper_doi               10.1039/c5dt01355k
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C16 H26 Cd2 Cl0 N8 O0 S6'
_chemical_formula_weight         747.63
_chemical_name_systematic
; 
 ? 
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-04-07 deposited with the CCDC.
2015-05-13 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 128.416(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.5331(6)
_cell_length_b                   11.2159(6)
_cell_length_c                   15.0643(7)
_cell_measurement_temperature    293(2)
_cell_volume                     1394.41(14)
_computing_cell_refinement       'Bruker SMAR'
_computing_data_collection       'Bruker SMAR'
_computing_data_reduction        'Bruker SMAR'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0583
_diffrn_reflns_av_sigmaI/netI    0.0360
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7690
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.47
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.995
_exptl_absorpt_correction_T_max  0.787
_exptl_absorpt_correction_T_min  0.772
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.781
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             740
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.500
_refine_diff_density_min         -2.025
_refine_diff_density_rms         0.213
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.198
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2457
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.198
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0329
_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)+(0.0500P)²+0.5033P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0833
_refine_ls_wR_factor_ref         0.0859
_reflns_number_gt                2274
_reflns_number_total             2457
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt01355k2.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7035142--7035147.cif.
;
_cod_original_cell_volume        1394.41(13)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7035144
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cd1 Cd 0.35102(2) -0.023491(19) -0.385698(16) 0.03035(13) Uani 1 1 d .
S1 S 0.26970(9) -0.16596(7) -0.55789(7) 0.0379(2) Uani 1 1 d .
S2 S 0.62157(10) -0.13513(7) -0.20751(7) 0.0414(2) Uani 1 1 d .
S3 S 0.19663(11) -0.17133(9) -0.34047(8) 0.0499(2) Uani 1 1 d .
N1 N 0.4825(3) -0.0880(3) -0.5982(2) 0.0421(6) Uani 1 1 d .
N2 N 0.5865(4) -0.3786(2) -0.2597(2) 0.0400(6) Uani 1 1 d .
N3 N -0.1239(3) -0.0914(3) -0.4958(2) 0.0450(6) Uani 1 1 d .
N4 N -0.2834(3) -0.4459(2) -0.38475(19) 0.0278(5) Uani 1 1 d .
H4 H -0.2973 -0.4514 -0.3310 0.080 Uiso 1 1 calc R
C1 C 0.3932(3) -0.1178(2) -0.5828(2) 0.0296(6) Uani 1 1 d .
C2 C 0.5962(3) -0.2773(3) -0.2397(2) 0.0317(6) Uani 1 1 d .
C3 C 0.0081(4) -0.1233(3) -0.4334(3) 0.0363(7) Uani 1 1 d .
C4 C -0.4193(4) -0.5154(3) -0.4859(3) 0.0347(7) Uani 1 1 d .
H4A H -0.3989 -0.6001 -0.4702 0.042 Uiso 1 1 calc R
H4B H -0.4234 -0.4978 -0.5507 0.042 Uiso 1 1 calc R
C5 C -0.1206(4) -0.5033(3) -0.3349(3) 0.0387(7) Uani 1 1 d .
H5A H -0.0367 -0.4627 -0.2650 0.046 Uiso 1 1 calc R
H5B H -0.1229 -0.5857 -0.3163 0.046 Uiso 1 1 calc R
C6 C -0.0768(5) -0.5002(4) -0.4132(4) 0.0571(10) Uani 1 1 d .
H6A H 0.0268 -0.5374 -0.3768 0.086 Uiso 1 1 calc R
H6B H -0.0718 -0.4189 -0.4307 0.086 Uiso 1 1 calc R
H6C H -0.1575 -0.5422 -0.4818 0.086 Uiso 1 1 calc R
C7 C -0.2916(4) -0.3149(3) -0.4113(2) 0.0332(6) Uani 1 1 d .
H7A H -0.2892 -0.3062 -0.4743 0.040 Uiso 1 1 calc R
H7B H -0.3939 -0.2828 -0.4348 0.040 Uiso 1 1 calc R
C8 C -0.1552(4) -0.2435(3) -0.3125(3) 0.0443(7) Uani 1 1 d .
H8A H -0.1665 -0.1613 -0.3343 0.066 Uiso 1 1 calc R
H8B H -0.0536 -0.2736 -0.2898 0.066 Uiso 1 1 calc R
H8C H -0.1585 -0.2499 -0.2504 0.066 Uiso 1 1 calc R
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'
Cd Cd -0.8075 1.2024 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
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 Cd1 N3 96.19(10) 3_654 3_554
N1 Cd1 N2 86.27(9) 3_654 2_654
N3 Cd1 N2 83.95(10) 3_554 2_654
N1 Cd1 S3 171.28(8) 3_654 .
N3 Cd1 S3 92.36(7) 3_554 .
N2 Cd1 S3 92.92(7) 2_654 .
N1 Cd1 S1 91.61(7) 3_654 .
N3 Cd1 S1 91.72(8) 3_554 .
N2 Cd1 S1 174.94(7) 2_654 .
S3 Cd1 S1 89.87(3) . .
N1 Cd1 S2 87.37(8) 3_654 .
N3 Cd1 S2 166.83(8) 3_554 .
N2 Cd1 S2 83.64(7) 2_654 .
S3 Cd1 S2 83.90(3) . .
S1 Cd1 S2 100.87(3) . .
C1 S1 Cd1 101.57(10) . .
C2 S2 Cd1 106.12(10) . .
C3 S3 Cd1 100.48(10) . .
C1 N1 Cd1 163.4(3) . 3_654
C2 N2 Cd1 118.8(2) . 2_644
C3 N3 Cd1 163.3(3) . 3_554
C4 N4 C7 111.9(2) . .
C4 N4 C5 110.5(2) . .
C7 N4 C5 113.8(2) . .
C4 N4 H4 106.7 . .
C7 N4 H4 106.7 . .
C5 N4 H4 106.7 . .
N1 C1 S1 177.5(3) . .
N2 C2 S2 176.6(3) . .
N3 C3 S3 177.8(3) . .
N4 C4 C4 111.2(3) . 3_444
N4 C4 H4A 109.4 . .
C4 C4 H4A 109.4 3_444 .
N4 C4 H4B 109.4 . .
C4 C4 H4B 109.4 3_444 .
H4A C4 H4B 108.0 . .
C6 C5 N4 113.7(3) . .
C6 C5 H5A 108.8 . .
N4 C5 H5A 108.8 . .
C6 C5 H5B 108.8 . .
N4 C5 H5B 108.8 . .
H5A C5 H5B 107.7 . .
C5 C6 H6A 109.5 . .
C5 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C5 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C8 C7 N4 113.2(2) . .
C8 C7 H7A 108.9 . .
N4 C7 H7A 108.9 . .
C8 C7 H7B 108.9 . .
N4 C7 H7B 108.9 . .
H7A C7 H7B 107.8 . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N1 2.286(3) 3_654
Cd1 N3 2.295(3) 3_554
Cd1 N2 2.466(3) 2_654
Cd1 S3 2.6898(9) .
Cd1 S1 2.6934(8) .
Cd1 S2 2.7181(8) .
S1 C1 1.652(3) .
S2 C2 1.640(3) .
S3 C3 1.654(3) .
N1 C1 1.150(4) .
N1 Cd1 2.286(3) 3_654
N2 C2 1.163(4) .
N2 Cd1 2.466(3) 2_644
N3 C3 1.149(4) .
N3 Cd1 2.295(3) 3_554
N4 C4 1.506(4) .
N4 C7 1.511(4) .
N4 C5 1.523(4) .
N4 H4 0.9100 .
C4 C4 1.513(6) 3_444
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 C6 1.510(6) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 H6A 0.9600 .
C6 H6B 0.9600 .
C6 H6C 0.9600 .
C7 C8 1.505(4) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
