#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:33:23 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180044 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/38/7033808.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_7033808
loop_
_publ_author_name
'Guo, Bing'
'Zhang, Xiao'
'Wang, Yan-Ning'
'Huang, Jing-Jing'
'Yu, Jie-Hui'
'Xu, Ji-Qing'
_publ_section_title
;
 New 1-D and 3-D thiocyanatocadmates modified by various amine molecules
 and Cl(-)/CH3COO(-) ions: synthesis, structural characterization, thermal
 behavior and photoluminescence properties.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5095
_journal_page_last               5105
_journal_paper_doi               10.1039/c4dt03799e
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C10 H24 Cd Cl2 N4 S2'
_chemical_formula_weight         447.75
_chemical_name_systematic
; 
 ? 
;
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-01-19 deposited with the CCDC.
2015-01-26 downloaded from the CCDC.
;
_cell_angle_alpha                107.00(3)
_cell_angle_beta                 105.40(3)
_cell_angle_gamma                101.23(3)
_cell_formula_units_Z            1
_cell_length_a                   5.9343(12)
_cell_length_b                   8.7361(17)
_cell_length_c                   10.178(2)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      3.625
_cell_volume                     464.8(2)
_computing_cell_refinement       Process-auto
_computing_data_collection       Process-auto
_computing_data_reduction        Process-auto
_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 10.0
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       omega-scan
_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  0.0271
_diffrn_reflns_av_unetI/netI     0.0341
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4603
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.63
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.680
_exptl_absorpt_correction_T_max  0.845
_exptl_absorpt_correction_T_min  0.817
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Process-auto
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       NEEDLE
_exptl_crystal_F_000             226
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.337
_refine_diff_density_min         -0.503
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.187
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         2120
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.187
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0315
_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)+(0.0452P)²+0.2500P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0806
_refine_ls_wR_factor_ref         0.0882
_reflns_number_gt                2009
_reflns_number_total             2120
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt03799e2.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'EMPIRICAL' changed to
'empirical' 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 3008 2015-01-20 13:52:24Z robertas 

 Adding full bibliography for 7033806--7033810.cif.
;
_cod_original_cell_volume        464.76(16)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7033808
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
Cd1 Cd 0.5000 0.5000 0.0000 0.03096(12) Uani 1 2 d S
Cl1 Cl 0.64345(13) 0.77769(9) -0.05182(9) 0.03812(18) Uani 1 1 d .
S1 S 0.59715(14) 0.31059(11) -0.23001(10) 0.0451(2) Uani 1 1 d .
N2 N 1.1028(5) 0.8297(4) -0.1650(3) 0.0385(6) Uani 1 1 d .
C1 C 0.8942(5) 0.3934(4) -0.1808(3) 0.0318(6) Uani 1 1 d .
C2 C 0.9998(5) 0.8100(4) -0.3239(3) 0.0357(6) Uani 1 1 d .
C5 C 1.2114(7) 0.8260(5) -0.3809(5) 0.0516(8) Uani 1 1 d .
H5A H 1.3256 0.9359 -0.3281 0.077 Uiso 1 1 calc R
H5B H 1.1507 0.8086 -0.4831 0.077 Uiso 1 1 calc R
H5C H 1.2919 0.7435 -0.3678 0.077 Uiso 1 1 calc R
C4 C 0.8141(7) 0.6392(4) -0.4036(4) 0.0505(8) Uani 1 1 d .
H4A H 0.6832 0.6335 -0.3648 0.076 Uiso 1 1 calc R
H4B H 0.8910 0.5550 -0.3909 0.076 Uiso 1 1 calc R
H4C H 0.7500 0.6206 -0.5059 0.076 Uiso 1 1 calc R
C3 C 0.8813(7) 0.9481(5) -0.3266(5) 0.0544(9) Uani 1 1 d .
H3A H 0.7488 0.9333 -0.2896 0.082 Uiso 1 1 calc R
H3B H 0.8197 0.9439 -0.4252 0.082 Uiso 1 1 calc R
H3C H 1.0002 1.0548 -0.2665 0.082 Uiso 1 1 calc R
N1 N 1.1011(5) 0.4495(4) -0.1512(3) 0.0431(6) Uani 1 1 d .
H03 H 1.173(8) 0.770(6) -0.158(5) 0.048(12) Uiso 1 1 d .
H02 H 0.992(7) 0.816(5) -0.127(4) 0.038(9) Uiso 1 1 d .
H01 H 1.182(10) 0.936(7) -0.114(6) 0.075(16) Uiso 1 1 d .
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
Cd1 0.02324(16) 0.03243(18) 0.03926(19) 0.01528(13) 0.01045(12) 0.00961(11)
Cl1 0.0360(4) 0.0330(4) 0.0472(4) 0.0166(3) 0.0166(3) 0.0077(3)
S1 0.0290(4) 0.0433(4) 0.0478(5) 0.0004(4) 0.0139(3) 0.0018(3)
N2 0.0344(13) 0.0383(15) 0.0432(15) 0.0127(13) 0.0130(12) 0.0152(12)
C1 0.0332(14) 0.0330(14) 0.0339(14) 0.0143(12) 0.0133(11) 0.0143(11)
C2 0.0331(14) 0.0321(14) 0.0399(16) 0.0129(13) 0.0098(12) 0.0095(11)
C5 0.052(2) 0.048(2) 0.061(2) 0.0216(18) 0.0296(18) 0.0117(16)
C4 0.0483(19) 0.0415(18) 0.0452(19) 0.0095(15) 0.0064(15) 0.0005(15)
C3 0.053(2) 0.0432(19) 0.068(2) 0.0247(18) 0.0126(18) 0.0219(16)
N1 0.0293(13) 0.0555(17) 0.0455(15) 0.0188(14) 0.0124(11) 0.0146(12)
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'
Cd Cd -0.8075 1.2024 '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 N1 180.0 2_765 1_455
N1 Cd1 Cl1 90.39(8) 2_765 2_665
N1 Cd1 Cl1 89.61(8) 1_455 2_665
N1 Cd1 Cl1 89.61(8) 2_765 .
N1 Cd1 Cl1 90.39(8) 1_455 .
Cl1 Cd1 Cl1 180.0 2_665 .
N1 Cd1 S1 90.25(8) 2_765 2_665
N1 Cd1 S1 89.75(8) 1_455 2_665
Cl1 Cd1 S1 92.15(4) 2_665 2_665
Cl1 Cd1 S1 87.85(4) . 2_665
N1 Cd1 S1 89.75(8) 2_765 .
N1 Cd1 S1 90.25(8) 1_455 .
Cl1 Cd1 S1 87.85(4) 2_665 .
Cl1 Cd1 S1 92.15(4) . .
S1 Cd1 S1 180.00(3) 2_665 .
C1 S1 Cd1 101.51(11) . .
N1 C1 S1 177.8(3) . .
C4 C2 N2 107.3(3) . .
C4 C2 C3 111.4(3) . .
N2 C2 C3 106.5(3) . .
C4 C2 C5 111.7(3) . .
N2 C2 C5 107.5(3) . .
C3 C2 C5 112.2(3) . .
C1 N1 Cd1 149.4(3) . 1_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N1 2.330(3) 2_765
Cd1 N1 2.330(3) 1_455
Cd1 Cl1 2.6590(9) 2_665
Cd1 Cl1 2.6590(10) .
Cd1 S1 2.7155(12) 2_665
Cd1 S1 2.7155(12) .
S1 C1 1.645(3) .
N2 C2 1.513(4) .
C1 N1 1.150(4) .
C2 C4 1.508(4) .
C2 C3 1.514(4) .
C2 C5 1.517(5) .
N1 Cd1 2.330(3) 1_655
