#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:10:45 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179883 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/79/7017917.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_7017917
loop_
_publ_author_name
'Zheng, Ai-Xia'
'Wang, Hui-Fang'
'Lü, Chun-Ning'
'Ren, Zhi-Gang'
'Li, Hong-Xi'
'Lang, Jian-Ping'
_publ_section_title
;
 Reactions of cadmium(II) nitrate with 4-(trimethylammonio)benzenethiolate
 in the presence of N-donor ligands.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              558
_journal_page_last               566
_journal_paper_doi               10.1039/c1dt11663k
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C29 H35 Cd N7 S2, 2(F6 P)'
_chemical_formula_sum            'C29 H35 Cd F12 N7 P2 S2'
_chemical_formula_weight         948.13
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 105.67(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   35.725(7)
_cell_length_b                   10.164(2)
_cell_length_c                   10.385(2)
_cell_measurement_reflns_used    4057
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.4623
_cell_measurement_theta_min      3.0282
_cell_volume                     3630.7(13)
_computing_cell_refinement       'CrystalClear, Ver. 1.30 (Rigaku/MSC, 2001)'
_computing_data_collection       'CrystalClear, Ver. 1.30 (Rigaku/MSC, 2001)'
_computing_data_reduction
'CrystalStructure, Ver. 3.60 (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Rigaku MercuryCCD area detector'
_diffrn_measurement_method       ω
_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  0.0412
_diffrn_reflns_av_sigmaI/netI    0.0519
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10087
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         3.06
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.901
_exptl_absorpt_correction_T_max  0.8404
_exptl_absorpt_correction_T_min  0.7146
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Jacobson, R. (1998) Private communication to Rigaku Company, Tokyo, Japan.'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.929
_refine_diff_density_min         -0.941
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         4100
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0768
_refine_ls_R_factor_gt           0.0628
_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)+(0.0794P)²+8.6587P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1498
_refine_ls_wR_factor_ref         0.1596
_reflns_number_gt                3498
_reflns_number_total             4100
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt11663k.txt
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3630.7(12)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7017917
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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 0.5000 0.30868(4) 0.7500 0.03389(17) Uani 1 2 d S
S1 S 0.45224(4) 0.41654(16) 0.85254(12) 0.0526(4) Uani 1 1 d .
N1 N 0.30791(11) 0.3765(4) 0.3845(4) 0.0366(8) Uani 1 1 d .
N2 N 0.56381(12) 0.2699(5) 1.0720(4) 0.0497(11) Uani 1 1 d .
H2A H 0.5659 0.3530 1.0927 0.060 Uiso 1 1 calc R
N3 N 0.54016(12) 0.2220(4) 0.9582(4) 0.0414(9) Uani 1 1 d .
N4 N 0.5000 0.0765(5) 0.7500 0.0413(13) Uani 1 2 d S
P1 P 0.18193(5) 0.36714(14) 0.04207(14) 0.0532(4) Uani 1 1 d .
F1 F 0.22080(13) 0.4446(5) 0.0981(6) 0.118(2) Uani 1 1 d .
F2 F 0.19436(16) 0.2645(5) 0.1594(5) 0.1043(16) Uani 1 1 d .
F3 F 0.1706(3) 0.4676(6) -0.0715(6) 0.185(4) Uani 1 1 d .
F4 F 0.1419(3) 0.2937(6) -0.0048(11) 0.218(6) Uani 1 1 d .
F5 F 0.1986(4) 0.2731(7) -0.0390(8) 0.257(7) Uani 1 1 d .
F6 F 0.16323(19) 0.4563(6) 0.1250(8) 0.153(3) Uani 1 1 d .
C1 C 0.41029(14) 0.4054(5) 0.7145(5) 0.0407(11) Uani 1 1 d .
C2 C 0.40140(15) 0.5024(5) 0.6158(5) 0.0455(12) Uani 1 1 d .
H2B H 0.4179 0.5754 0.6219 0.055 Uiso 1 1 calc R
C3 C 0.36831(15) 0.4924(5) 0.5084(5) 0.0423(11) Uani 1 1 d .
H3A H 0.3626 0.5584 0.4426 0.051 Uiso 1 1 calc R
C4 C 0.34392(13) 0.3855(4) 0.4987(4) 0.0338(9) Uani 1 1 d .
C5 C 0.35194(17) 0.2889(5) 0.5963(5) 0.0483(12) Uani 1 1 d .
H5A H 0.3353 0.2163 0.5905 0.058 Uiso 1 1 calc R
C6 C 0.38489(17) 0.3007(5) 0.7025(6) 0.0514(13) Uani 1 1 d .
H6A H 0.3902 0.2352 0.7689 0.062 Uiso 1 1 calc R
C7 C 0.27491(16) 0.4403(7) 0.4243(6) 0.0581(15) Uani 1 1 d .
H7A H 0.2817 0.5306 0.4510 0.087 Uiso 1 1 calc R
H7B H 0.2698 0.3925 0.4985 0.087 Uiso 1 1 calc R
H7C H 0.2519 0.4392 0.3491 0.087 Uiso 1 1 calc R
C8 C 0.2974(2) 0.2361(6) 0.3447(6) 0.0630(16) Uani 1 1 d .
H8A H 0.2941 0.1877 0.4214 0.095 Uiso 1 1 calc R
H8B H 0.3180 0.1961 0.3134 0.095 Uiso 1 1 calc R
H8C H 0.2733 0.2341 0.2738 0.095 Uiso 1 1 calc R
C9 C 0.31250(18) 0.4452(6) 0.2619(5) 0.0570(14) Uani 1 1 d .
H9A H 0.3192 0.5367 0.2828 0.086 Uiso 1 1 calc R
H9B H 0.2883 0.4404 0.1918 0.086 Uiso 1 1 calc R
H9C H 0.3330 0.4031 0.2318 0.086 Uiso 1 1 calc R
C10 C 0.58388(18) 0.1738(7) 1.1497(6) 0.0648(18) Uani 1 1 d .
H10A H 0.6019 0.1843 1.2338 0.078 Uiso 1 1 calc R
C11 C 0.57312(18) 0.0577(7) 1.0829(6) 0.0632(17) Uani 1 1 d .
H11A H 0.5823 -0.0270 1.1110 0.076 Uiso 1 1 calc R
C12 C 0.54544(15) 0.0921(5) 0.9635(5) 0.0458(12) Uani 1 1 d .
C13 C 0.52255(16) 0.0101(5) 0.8545(5) 0.0477(13) Uani 1 1 d .
C14 C 0.52290(19) -0.1269(6) 0.8570(7) 0.0629(17) Uani 1 1 d .
H14A H 0.5386 -0.1724 0.9308 0.075 Uiso 1 1 calc R
C15 C 0.5000 -0.1947(8) 0.7500 0.072(3) Uani 1 2 d S
H15 H 0.5000 -0.2872 0.7500 0.087 Uiso 1 2 calc SR
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'
F F 0.0171 0.0103 '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'
P P 0.1023 0.0942 '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
N4 Cd1 N3 68.61(11) . 2_656
N4 Cd1 N3 68.61(10) . .
N3 Cd1 N3 137.2(2) 2_656 .
N4 Cd1 S1 116.06(4) . 2_656
N3 Cd1 S1 95.02(10) 2_656 2_656
N3 Cd1 S1 103.47(10) . 2_656
N4 Cd1 S1 116.06(4) . .
N3 Cd1 S1 103.47(10) 2_656 .
N3 Cd1 S1 95.02(10) . .
S1 Cd1 S1 127.89(8) 2_656 .
C1 S1 Cd1 98.77(15) . .
C7 N1 C4 109.1(4) . .
C7 N1 C9 107.9(4) . .
C4 N1 C9 112.1(4) . .
C7 N1 C8 109.2(5) . .
C4 N1 C8 111.9(4) . .
C9 N1 C8 106.6(4) . .
C10 N2 N3 111.8(5) . .
C10 N2 H2A 124.1 . .
N3 N2 H2A 124.1 . .
C12 N3 N2 105.9(4) . .
C12 N3 Cd1 116.2(3) . .
N2 N3 Cd1 137.3(3) . .
C13 N4 C13 119.8(6) . 2_656
C13 N4 Cd1 120.1(3) . .
C13 N4 Cd1 120.1(3) 2_656 .
F5 P1 F6 176.5(6) . .
F5 P1 F3 93.2(5) . .
F6 P1 F3 88.5(4) . .
F5 P1 F1 94.8(6) . .
F6 P1 F1 88.3(3) . .
F3 P1 F1 88.5(4) . .
F5 P1 F4 89.4(6) . .
F6 P1 F4 87.5(6) . .
F3 P1 F4 92.8(4) . .
F1 P1 F4 175.6(6) . .
F5 P1 F2 86.6(4) . .
F6 P1 F2 91.8(4) . .
F3 P1 F2 179.0(4) . .
F1 P1 F2 90.5(3) . .
F4 P1 F2 88.2(4) . .
C6 C1 C2 117.7(5) . .
C6 C1 S1 120.8(4) . .
C2 C1 S1 121.5(4) . .
C3 C2 C1 120.8(5) . .
C3 C2 H2B 119.6 . .
C1 C2 H2B 119.6 . .
C4 C3 C2 120.0(4) . .
C4 C3 H3A 120.0 . .
C2 C3 H3A 120.0 . .
C3 C4 C5 120.2(4) . .
C3 C4 N1 119.7(4) . .
C5 C4 N1 120.0(4) . .
C6 C5 C4 119.0(5) . .
C6 C5 H5A 120.5 . .
C4 C5 H5A 120.5 . .
C1 C6 C5 122.3(5) . .
C1 C6 H6A 118.8 . .
C5 C6 H6A 118.8 . .
N1 C7 H7A 109.5 . .
N1 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
N1 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
N1 C8 H8A 109.5 . .
N1 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
N1 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
N1 C9 H9A 109.5 . .
N1 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
N1 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
N2 C10 C11 106.9(6) . .
N2 C10 H10A 126.6 . .
C11 C10 H10A 126.6 . .
C10 C11 C12 105.5(5) . .
C10 C11 H11A 127.2 . .
C12 C11 H11A 127.2 . .
N3 C12 C11 109.9(5) . .
N3 C12 C13 119.3(4) . .
C11 C12 C13 130.8(5) . .
N4 C13 C14 121.1(6) . .
N4 C13 C12 115.2(4) . .
C14 C13 C12 123.7(5) . .
C15 C14 C13 119.1(7) . .
C15 C14 H14A 120.5 . .
C13 C14 H14A 120.5 . .
C14 C15 C14 119.8(8) . 2_656
C14 C15 H15 120.1 . .
C14 C15 H15 120.1 2_656 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N4 2.360(6) .
Cd1 N3 2.416(4) 2_656
Cd1 N3 2.416(4) .
Cd1 S1 2.4957(14) 2_656
Cd1 S1 2.4957(14) .
S1 C1 1.776(5) .
N1 C7 1.498(6) .
N1 C4 1.499(6) .
N1 C9 1.499(6) .
N1 C8 1.505(7) .
N2 C10 1.344(7) .
N2 N3 1.344(6) .
N2 H2A 0.8700 .
N3 C12 1.333(6) .
N4 C13 1.346(6) .
N4 C13 1.346(6) 2_656
P1 F5 1.499(6) .
P1 F6 1.523(5) .
P1 F3 1.530(5) .
P1 F1 1.565(5) .
P1 F4 1.569(7) .
P1 F2 1.574(5) .
C1 C6 1.382(8) .
C1 C2 1.396(7) .
C2 C3 1.393(7) .
C2 H2B 0.9400 .
C3 C4 1.379(7) .
C3 H3A 0.9400 .
C4 C5 1.384(7) .
C5 C6 1.384(8) .
C5 H5A 0.9400 .
C6 H6A 0.9400 .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C7 H7C 0.9700 .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C8 H8C 0.9700 .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C9 H9C 0.9700 .
C10 C11 1.370(10) .
C10 H10A 0.9400 .
C11 C12 1.405(8) .
C11 H11A 0.9400 .
C12 C13 1.464(8) .
C13 C14 1.392(7) .
C14 C15 1.374(8) .
C14 H14A 0.9400 .
C15 C14 1.374(8) 2_656
C15 H15 0.9400 .
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 H2A S1 0.87 2.53 3.368(5) 160.6 5_667
C3 H3A F4 0.94 2.49 3.084(7) 120.9 4
C9 H9A F2 0.97 2.47 3.372(8) 154.1 4
C5 H5A F3 0.94 2.54 3.356(8) 145.4 4_545
C8 H8A F1 0.97 2.52 3.124(8) 120.0 4_545
C9 H9B F1 0.97 2.34 3.258(7) 156.9 .
