#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:39:43 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180480 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/49/7214931.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_7214931
loop_
_publ_author_name
'Jia, Hong-Li'
'Jia, Ming-Jun'
'Ding, Hong'
'Yu, Jie-Hui'
'Jin, Juan'
'Zhao, Jin-Jing'
'Xu, Ji-Qing'
_publ_section_title
;
 New thiocyanatocadmates with bidentate N-heterocyclic molecules as the
 templating agents: synthesis and structural characterization
;
_journal_issue                   23
_journal_name_full               CrystEngComm
_journal_page_first              8000
_journal_paper_doi               10.1039/c2ce26164b
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C14 H12 Br2 Cd N4 S2'
_chemical_formula_weight         572.62
_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
_cell_angle_alpha                103.57(3)
_cell_angle_beta                 99.86(3)
_cell_angle_gamma                98.14(3)
_cell_formula_units_Z            2
_cell_length_a                   7.3432(15)
_cell_length_b                   9.2378(18)
_cell_length_c                   14.238(3)
_cell_measurement_temperature    293(2)
_cell_volume                     908.2(4)
_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 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0296
_diffrn_reflns_av_sigmaI/netI    0.0406
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8925
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.01
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.834
_exptl_absorpt_correction_T_max  0.369
_exptl_absorpt_correction_T_min  0.232
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
Process-auto, Higashi, T.(1995).Program for Absorption Correction.
Rigaku Corporation, Tokyo,Japan.
;
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    2.094
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       NEEDLE
_exptl_crystal_F_000             548
_exptl_crystal_size_max          0.523
_exptl_crystal_size_mid          0.214
_exptl_crystal_size_min          0.171
_refine_diff_density_max         1.020
_refine_diff_density_min         -0.565
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         4126
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0322
_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)+(0.0391P)²+0.7805P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0855
_refine_ls_wR_factor_ref         0.0907
_reflns_number_gt                3458
_reflns_number_total             4126
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26164b.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'TRICLINIC' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'EMPIRICAL'
changed to 'empirical' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed
to 'constr' according to
/usr/data/users/saulius/automatic-downloads/retrospective/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        908.2(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7214931
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 0.34122(4) 0.46385(3) 0.36317(2) 0.03832(10) Uani 1 1 d .
Br1 Br 0.24860(7) 0.71914(5) 0.35101(3) 0.04395(13) Uani 1 1 d .
Br2 Br 0.70045(6) 0.46690(5) 0.42858(3) 0.03853(12) Uani 1 1 d .
S1 S 0.1258(2) 0.21983(13) 0.36938(9) 0.0539(3) Uani 1 1 d .
S2 S 0.38355(19) 0.14043(13) 0.04321(9) 0.0491(3) Uani 1 1 d .
N1 N 0.6686(5) 1.0805(4) 0.4051(3) 0.0448(9) Uani 1 1 d .
H1A H 0.6571 1.1574 0.4498 0.054 Uiso 1 1 calc R
N2 N 0.8479(5) 0.2343(4) -0.0399(3) 0.0464(9) Uani 1 1 d .
H2A H 0.8651 0.1607 -0.0851 0.056 Uiso 1 1 calc R
N3 N 0.1007(6) -0.0008(4) 0.1925(3) 0.0535(10) Uani 1 1 d .
N4 N 0.3535(6) 0.3691(4) 0.2026(3) 0.0526(10) Uani 1 1 d .
C1 C 0.6088(7) 1.0747(5) 0.3103(4) 0.0525(12) Uani 1 1 d .
H1B H 0.5545 1.1525 0.2931 0.063 Uiso 1 1 calc R
C2 C 0.6274(7) 0.9554(5) 0.2390(3) 0.0475(10) Uani 1 1 d .
H2B H 0.5864 0.9520 0.1729 0.057 Uiso 1 1 calc R
C3 C 0.7063(6) 0.8387(5) 0.2631(3) 0.0382(9) Uani 1 1 d .
C4 C 0.7663(6) 0.8480(5) 0.3631(3) 0.0442(10) Uani 1 1 d .
H4B H 0.8201 0.7714 0.3823 0.053 Uiso 1 1 calc R
C5 C 0.7451(7) 0.9712(5) 0.4328(3) 0.0446(10) Uani 1 1 d .
H5A H 0.7844 0.9783 0.4996 0.053 Uiso 1 1 calc R
C6 C 0.7759(7) 0.3477(5) -0.0665(4) 0.0480(11) Uani 1 1 d .
H6A H 0.7446 0.3465 -0.1329 0.058 Uiso 1 1 calc R
C7 C 0.7491(6) 0.4658(5) 0.0055(4) 0.0456(10) Uani 1 1 d .
H7A H 0.6986 0.5448 -0.0122 0.055 Uiso 1 1 calc R
C8 C 0.7966(6) 0.4681(5) 0.1044(3) 0.0418(10) Uani 1 1 d .
C9 C 0.8697(6) 0.3469(5) 0.1275(3) 0.0463(10) Uani 1 1 d .
H9A H 0.9022 0.3444 0.1930 0.056 Uiso 1 1 calc R
C10 C 0.8934(6) 0.2317(5) 0.0537(4) 0.0469(11) Uani 1 1 d .
H10A H 0.9421 0.1505 0.0692 0.056 Uiso 1 1 calc R
C11 C 0.7254(7) 0.7145(5) 0.1805(4) 0.0483(11) Uani 1 1 d .
H11A H 0.6994 0.7284 0.1173 0.058 Uiso 1 1 calc R
C12 C 0.7750(6) 0.5884(5) 0.1883(4) 0.0456(10) Uani 1 1 d .
H12A H 0.7987 0.5723 0.2510 0.055 Uiso 1 1 calc R
C13 C 0.1132(6) 0.0913(5) 0.2641(3) 0.0398(9) Uani 1 1 d .
C14 C 0.3656(6) 0.2728(5) 0.1364(3) 0.0366(8) Uani 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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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_3
N4 Cd1 Br1 98.62(11) .
N4 Cd1 S1 93.43(12) .
Br1 Cd1 S1 128.02(4) .
N4 Cd1 Br2 93.49(12) .
Br1 Cd1 Br2 117.05(3) .
S1 Cd1 Br2 112.37(4) .
N4 Cd1 Br2 170.21(11) 2_666
Br1 Cd1 Br2 89.33(3) 2_666
S1 Cd1 Br2 77.11(4) 2_666
Br2 Cd1 Br2 87.91(3) 2_666
Cd1 Br2 Cd1 92.09(3) 2_666
C13 S1 Cd1 106.50(15) .
C5 N1 C1 122.0(4) .
C10 N2 C6 122.2(4) .
C14 N4 Cd1 152.8(4) .
N1 C1 C2 119.8(4) .
C1 C2 C3 120.9(4) .
C2 C3 C4 117.8(4) .
C2 C3 C11 117.3(4) .
C4 C3 C11 124.9(4) .
C5 C4 C3 119.3(4) .
N1 C5 C4 120.2(4) .
N2 C6 C7 119.1(4) .
C6 C7 C8 120.5(4) .
C7 C8 C9 117.8(4) .
C7 C8 C12 125.6(4) .
C9 C8 C12 116.7(4) .
C10 C9 C8 119.8(4) .
N2 C10 C9 120.6(4) .
C12 C11 C3 125.9(5) .
C11 C12 C8 124.4(5) .
N3 C13 S1 177.7(4) .
N4 C14 S2 179.1(4) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N4 2.271(4) .
Cd1 Br1 2.5806(7) .
Cd1 S1 2.5931(15) .
Cd1 Br2 2.6367(9) .
Cd1 Br2 2.9615(8) 2_666
Br2 Cd1 2.9615(8) 2_666
S1 C13 1.659(4) .
S2 C14 1.618(4) .
N1 C5 1.327(6) .
N1 C1 1.333(6) .
N2 C10 1.323(6) .
N2 C6 1.340(6) .
N3 C13 1.144(5) .
N4 C14 1.160(5) .
C1 C2 1.352(6) .
C2 C3 1.377(6) .
C3 C4 1.395(6) .
C3 C11 1.479(6) .
C4 C5 1.370(6) .
C6 C7 1.373(6) .
C7 C8 1.386(7) .
C8 C9 1.390(6) .
C8 C12 1.476(6) .
C9 C10 1.363(6) .
C11 C12 1.291(6) .
