#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/51/7035145.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_7035145
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            'C10 H12 Cd Cl0 N4 O2 S2'
_chemical_formula_weight         396.76
_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                 103.624(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.1025(7)
_cell_length_b                   10.9745(5)
_cell_length_c                   12.9968(6)
_cell_measurement_temperature    293(2)
_cell_volume                     1539.03(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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0212
_diffrn_reflns_av_sigmaI/netI    0.0172
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8461
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.89
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.692
_exptl_absorpt_correction_T_max  0.859
_exptl_absorpt_correction_T_min  0.816
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.712
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.389
_refine_diff_density_min         -0.311
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2713
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0296
_refine_ls_R_factor_gt           0.0221
_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)+(0.0202P)²+1.0174P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0502
_refine_ls_wR_factor_ref         0.0547
_reflns_number_gt                2273
_reflns_number_total             2713
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt01355k2.cif
_cod_data_source_block           4
_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_sg_symbol_H-M      P2(1)/c
_cod_database_code               7035145
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 0.728405(17) -0.494552(17) 0.425748(16) 0.04766(8) Uani 1 1 d .
S1 S 0.65817(8) -0.30161(7) 0.51266(8) 0.0753(3) Uani 1 1 d .
S2 S 0.84021(7) -0.66194(8) 0.55940(6) 0.0623(2) Uani 1 1 d .
O1 O 0.75130(19) -0.61546(17) 0.27468(16) 0.0592(5) Uani 1 1 d .
O2 O 0.64487(18) -0.44709(19) 0.24714(16) 0.0588(5) Uani 1 1 d .
N1 N 0.4517(2) -0.3924(2) 0.5751(2) 0.0631(7) Uani 1 1 d .
N2 N 1.0892(2) -0.6033(2) 0.5795(2) 0.0616(7) Uani 1 1 d .
N3 N 0.1910(2) -0.36186(19) 0.17900(17) 0.0477(5) Uani 1 1 d .
H3A H 0.1900 -0.2835 0.1808 0.057 Uiso 1 1 calc R
C1 C 0.5356(3) -0.3569(2) 0.5478(2) 0.0507(7) Uani 1 1 d .
C2 C 0.9859(3) -0.6249(2) 0.5701(2) 0.0466(6) Uani 1 1 d .
C3 C 0.6870(2) -0.5401(2) 0.2123(2) 0.0484(6) Uani 1 1 d .
C4 C 0.6592(3) -0.5610(3) 0.0952(2) 0.0741(9) Uani 1 1 d .
H4A H 0.7215 -0.6130 0.0785 0.111 Uiso 1 1 calc R
H4B H 0.6588 -0.4843 0.0596 0.111 Uiso 1 1 calc R
H4C H 0.5794 -0.5990 0.0725 0.111 Uiso 1 1 calc R
C5 C 0.0802(3) -0.4205(3) 0.1624(2) 0.0575(7) Uani 1 1 d .
C6 C 0.0822(4) -0.5445(3) 0.1610(3) 0.0810(11) Uani 1 1 d .
H6A H 0.0086 -0.5885 0.1491 0.097 Uiso 1 1 calc R
C7 C 0.1952(4) -0.6049(3) 0.1774(3) 0.0855(11) Uani 1 1 d .
H7A H 0.1961 -0.6896 0.1782 0.103 Uiso 1 1 calc R
C8 C 0.3041(3) -0.5441(3) 0.1923(3) 0.0662(8) Uani 1 1 d .
H8A H 0.3787 -0.5862 0.2019 0.079 Uiso 1 1 calc R
C9 C 0.3018(3) -0.4168(2) 0.1929(2) 0.0492(6) Uani 1 1 d .
N4 N 0.4022(2) -0.3479(2) 0.2062(2) 0.0734(8) Uani 1 1 d .
H4D H 0.3956 -0.2699 0.2058 0.088 Uiso 1 1 calc R
H4E H 0.4740 -0.3813 0.2151 0.088 Uiso 1 1 calc R
C10 C -0.0324(3) -0.3431(3) 0.1469(3) 0.0767(10) Uani 1 1 d .
H10A H -0.0086 -0.2588 0.1516 0.115 Uiso 1 1 calc R
H10B H -0.0759 -0.3614 0.2007 0.115 Uiso 1 1 calc R
H10C H -0.0853 -0.3590 0.0784 0.115 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'
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'
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
N2 Cd1 O2 90.72(8) 3_746 .
N2 Cd1 N1 175.48(9) 3_746 3_646
O2 Cd1 N1 88.57(9) . 3_646
N2 Cd1 O1 88.32(9) 3_746 .
O2 Cd1 O1 54.17(6) . .
N1 Cd1 O1 87.64(8) 3_646 .
N2 Cd1 S1 89.37(7) 3_746 .
O2 Cd1 S1 99.18(5) . .
N1 Cd1 S1 95.15(6) 3_646 .
O1 Cd1 S1 153.20(5) . .
N2 Cd1 S2 93.64(6) 3_746 .
O2 Cd1 S2 145.44(5) . .
N1 Cd1 S2 84.44(7) 3_646 .
O1 Cd1 S2 91.68(5) . .
S1 Cd1 S2 115.11(3) . .
N2 Cd1 C3 89.67(9) 3_746 .
O2 Cd1 C3 26.99(7) . .
N1 Cd1 C3 87.67(9) 3_646 .
O1 Cd1 C3 27.19(7) . .
S1 Cd1 C3 126.14(6) . .
S2 Cd1 C3 118.69(6) . .
C1 S1 Cd1 99.91(10) . .
C2 S2 Cd1 100.68(9) . .
C3 O1 Cd1 90.60(17) . .
C3 O2 Cd1 94.73(16) . .
C1 N1 Cd1 159.2(2) . 3_646
C2 N2 Cd1 162.6(2) . 3_746
C9 N3 C5 125.1(2) . .
N1 C1 S1 177.6(3) . .
N2 C2 S2 177.3(3) . .
O2 C3 O1 120.5(3) . .
O2 C3 C4 119.1(3) . .
O1 C3 C4 120.4(3) . .
O2 C3 Cd1 58.29(14) . .
O1 C3 Cd1 62.22(15) . .
C4 C3 Cd1 177.3(2) . .
N3 C5 C6 117.3(3) . .
N3 C5 C10 116.8(3) . .
C6 C5 C10 125.9(3) . .
C5 C6 C7 119.4(3) . .
C8 C7 C6 122.1(3) . .
C7 C8 C9 118.4(3) . .
N4 C9 N3 118.6(2) . .
N4 C9 C8 123.7(3) . .
N3 C9 C8 117.7(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N2 2.307(2) 3_746
Cd1 O2 2.346(2) .
Cd1 N1 2.351(2) 3_646
Cd1 O1 2.432(2) .
Cd1 S1 2.6043(8) .
Cd1 S2 2.6300(8) .
Cd1 C3 2.749(3) .
S1 C1 1.649(3) .
S2 C2 1.641(3) .
O1 C3 1.256(3) .
O2 C3 1.252(3) .
N1 C1 1.141(3) .
N1 Cd1 2.351(2) 3_646
N2 C2 1.150(3) .
N2 Cd1 2.307(2) 3_746
N3 C9 1.344(3) .
N3 C5 1.360(4) .
C3 C4 1.497(4) .
C5 C6 1.361(5) .
C5 C10 1.485(4) .
C6 C7 1.390(5) .
C7 C8 1.354(5) .
C8 C9 1.398(4) .
C9 N4 1.323(4) .
