#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:34:52 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180511 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/80/7218055.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_7218055
loop_
_publ_author_name
'Liang, Guorui'
'Liu, Yaru'
'Zhang, Xiao'
'Yi, Zhihui'
_publ_section_title
;
 Anion-dependent assemblies of a series of Cd(ii) coordination complexes
 based on an asymmetric multi-dentate ligand and inorganic SBUs:
 syntheses, crystal structures, and fluorescent properties
;
_journal_issue                   42
_journal_name_full               CrystEngComm
_journal_page_first              9896
_journal_paper_doi               10.1039/C4CE01456A
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C15 H15 Cd N7 S2'
_chemical_formula_sum            'C15 H15 Cd N7 S2'
_chemical_formula_weight         469.86
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2014-03-17
_audit_creation_method
;
Olex2 1.2
(compiled 2014.03.12 svn.r2899 for OlexSys, GUI svn.r4796)
;
_cell_angle_alpha                95.716(3)
_cell_angle_beta                 99.798(3)
_cell_angle_gamma                109.484(4)
_cell_formula_units_Z            2
_cell_length_a                   9.4788(4)
_cell_length_b                   10.2419(5)
_cell_length_c                   10.5173(2)
_cell_measurement_reflns_used    3719
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.8170
_cell_measurement_theta_min      4.6460
_cell_volume                     934.99(7)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 15.9737
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.1679714000
_diffrn_orient_matrix_UB_12      -0.0519684000
_diffrn_orient_matrix_UB_13      0.0143270000
_diffrn_orient_matrix_UB_21      -0.0190611000
_diffrn_orient_matrix_UB_22      0.1317832000
_diffrn_orient_matrix_UB_23      -0.0477441000
_diffrn_orient_matrix_UB_31      -0.0510860000
_diffrn_orient_matrix_UB_32      -0.0783069000
_diffrn_orient_matrix_UB_33      -0.1423212000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6942
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.710
_diffrn_reflns_theta_min         4.646
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    11.553
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.35525
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.669
_exptl_crystal_F_000             468
_refine_diff_density_max         0.843
_refine_diff_density_min         -0.626
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         3505
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0351
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0597P)²+0.9257P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0959
_refine_ls_wR_factor_ref         0.0977
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3364
_reflns_number_total             3505
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c4ce01456a2.cif
_cod_data_source_block           22
_cod_depositor_comments
'Adding full bibliography for 7218054--7218059.cif.'
_cod_original_cell_volume        935.00(7)
_cod_database_code               7218055
#BEGIN Tags that were not found in dictionaries:
_shelxl_version_number           2013-2
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H1(0.055) H2(0.059) H3A(0.05) H3B(0.05) H5(0.052) H6(0.064)
 H7(0.067) H8(0.056) H11A(0.087) H11B(0.087) H12A(0.144) H12B(0.144)
 H13A(0.281) H13B(0.281) H13C(0.281)
 Fixed X: H1(0.651) H2(0.6904) H3A(0.652) H3B(0.7307) H5(0.7219) H6(0.8548)
 H7(1.116) H8(1.2583) H11A(0.6547) H11B(0.6462) H12A(0.9021) H12B(0.9288)
 H13A(0.8805) H13B(0.7623) H13C(0.9387)
 Fixed Y: H1(0.6175) H2(0.7094) H3A(0.553) H3B(0.4406) H5(0.8292) H6(1.0659)
 H7(1.1529) H8(1.0096) H11A(0.2011) H11B(0.2451) H12A(0.3225) H12B(0.3234)
 H13A(0.0942) H13B(0.0621) H13C(0.1201)
 Fixed Z: H1(0.2707) H2(0.4998) H3A(0.7068) H3B(0.7005) H5(0.7423) H6(0.8166)
 H7(0.8915) H8(0.9011) H11A(0.4) H11B(0.5445) H12A(0.6139) H12B(0.4706)
 H13A(0.4341) H13B(0.5249) H13C(0.5864)
;
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Cd1 Cd 0.63849(3) 0.31031(2) 0.11749(2) 0.03345(11) Uani 1 1 d . .
S1 S 0.81277(11) 0.54591(10) 0.04080(11) 0.0425(2) Uani 1 1 d . .
S2 S 0.61690(16) 0.20071(11) -0.14140(11) 0.0536(3) Uani 1 1 d . .
N1 N 0.6691(4) 0.4356(4) 0.3261(3) 0.0420(8) Uani 1 1 d . .
N2 N 0.7063(4) 0.5180(3) 0.5343(3) 0.0395(7) Uani 1 1 d . .
N3 N 0.8787(4) 0.6367(3) 0.7397(3) 0.0357(7) Uani 1 1 d . .
N4 N 1.0051(4) 0.6028(3) 0.7640(3) 0.0371(7) Uani 1 1 d . .
N5 N 1.1223(4) 0.7175(3) 0.8154(3) 0.0365(7) Uani 1 1 d . .
N6 N 0.5822(4) 0.6430(4) -0.0626(4) 0.0439(8) Uani 1 1 d . .
N7 N 0.4884(4) -0.0914(4) -0.1568(4) 0.0460(8) Uani 1 1 d . .
C1 C 0.6661(5) 0.5699(5) 0.3396(4) 0.0462(10) Uani 1 1 d . .
H1 H 0.6510 0.6175 0.2707 0.055 Uiso 1 1 calc R .
C2 C 0.6879(6) 0.6213(5) 0.4651(4) 0.0491(10) Uani 1 1 d . .
H2 H 0.6904 0.7094 0.4998 0.059 Uiso 1 1 calc R .
C3 C 0.7334(5) 0.5302(4) 0.6764(4) 0.0420(9) Uani 1 1 d . .
H3A H 0.6520 0.5530 0.7068 0.050 Uiso 1 1 calc R .
H3B H 0.7307 0.4406 0.7005 0.050 Uiso 1 1 calc R .
C4 C 0.9149(4) 0.7771(4) 0.7761(3) 0.0345(7) Uani 1 1 d . .
C5 C 0.8277(5) 0.8644(5) 0.7729(4) 0.0437(9) Uani 1 1 d . .
H5 H 0.7219 0.8292 0.7423 0.052 Uiso 1 1 calc R .
C6 C 0.9076(6) 1.0039(5) 0.8171(5) 0.0537(11) Uani 1 1 d . .
H6 H 0.8548 1.0659 0.8166 0.064 Uiso 1 1 calc R .
C7 C 1.0667(6) 1.0566(5) 0.8634(5) 0.0557(11) Uani 1 1 d . .
H7 H 1.1160 1.1529 0.8915 0.067 Uiso 1 1 calc R .
C8 C 1.1527(5) 0.9731(4) 0.8692(4) 0.0470(10) Uani 1 1 d . .
H8 H 1.2583 1.0096 0.9011 0.056 Uiso 1 1 calc R .
C9 C 1.0734(5) 0.8295(4) 0.8245(4) 0.0362(8) Uani 1 1 d . .
C10 C 0.6938(5) 0.4077(4) 0.4457(4) 0.0416(9) Uani 1 1 d . .
C11 C 0.7039(8) 0.2725(6) 0.4775(5) 0.0729(17) Uani 1 1 d . .
H11A H 0.6547 0.2011 0.4000 0.087 Uiso 1 1 calc R .
H11B H 0.6462 0.2451 0.5445 0.087 Uiso 1 1 calc R .
C12 C 0.8622(12) 0.2736(10) 0.5242(8) 0.120(3) Uani 1 1 d . .
H12A H 0.9021 0.3225 0.6139 0.144 Uiso 1 1 calc R .
H12B H 0.9288 0.3234 0.4706 0.144 Uiso 1 1 calc R .
C13 C 0.8608(17) 0.1236(15) 0.5167(14) 0.187(6) Uani 1 1 d . U
H13A H 0.8805 0.0942 0.4341 0.281 Uiso 1 1 calc GR .
H13B H 0.7623 0.0621 0.5249 0.281 Uiso 1 1 calc GR .
H13C H 0.9387 0.1201 0.5864 0.281 Uiso 1 1 calc GR .
C14 C 0.6756(4) 0.6005(4) -0.0193(3) 0.0333(8) Uani 1 1 d . .
C15 C 0.5404(5) 0.0302(4) -0.1503(4) 0.0369(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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 '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
S1 Cd1 S2 80.62(3) . .
N1 Cd1 S1 91.21(9) . .
N1 Cd1 S2 171.47(9) . .
N1 Cd1 N5 90.11(12) . 2_766
N5 Cd1 S1 83.40(8) 2_766 .
N5 Cd1 S2 91.39(8) 2_766 .
N6 Cd1 S1 93.36(9) 2_665 .
N6 Cd1 S2 91.90(10) 2_665 .
N6 Cd1 N1 86.07(13) 2_665 .
N6 Cd1 N5 174.95(11) 2_665 2_766
N7 Cd1 S1 169.28(10) 2_655 .
N7 Cd1 S2 90.64(10) 2_655 .
N7 Cd1 N1 97.74(13) 2_655 .
N7 Cd1 N5 90.66(12) 2_655 2_766
N7 Cd1 N6 93.13(13) 2_655 2_665
C14 S1 Cd1 98.34(13) . .
C15 S2 Cd1 104.58(14) . .
C1 N1 Cd1 120.3(3) . .
C10 N1 Cd1 133.8(3) . .
C10 N1 C1 106.0(3) . .
C2 N2 C3 124.9(3) . .
C10 N2 C2 107.0(3) . .
C10 N2 C3 128.0(4) . .
N4 N3 C3 119.9(3) . .
N4 N3 C4 110.6(3) . .
C4 N3 C3 129.5(3) . .
N5 N4 N3 108.3(3) . .
N4 N5 Cd1 116.3(2) . 2_766
N4 N5 C9 109.3(3) . .
C9 N5 Cd1 134.3(3) . 2_766
C14 N6 Cd1 165.3(3) . 2_665
C15 N7 Cd1 163.1(3) . 2_655
N1 C1 H1 124.9 . .
C2 C1 N1 110.1(4) . .
C2 C1 H1 124.9 . .
N2 C2 H2 126.8 . .
C1 C2 N2 106.4(4) . .
C1 C2 H2 126.8 . .
N2 C3 H3A 109.2 . .
N2 C3 H3B 109.2 . .
N3 C3 N2 111.9(3) . .
N3 C3 H3A 109.2 . .
N3 C3 H3B 109.2 . .
H3A C3 H3B 107.9 . .
N3 C4 C5 133.3(4) . .
N3 C4 C9 104.6(3) . .
C9 C4 C5 122.1(4) . .
C4 C5 H5 122.0 . .
C6 C5 C4 115.9(4) . .
C6 C5 H5 122.0 . .
C5 C6 H6 119.0 . .
C5 C6 C7 121.9(4) . .
C7 C6 H6 119.0 . .
C6 C7 H7 118.6 . .
C8 C7 C6 122.9(4) . .
C8 C7 H7 118.6 . .
C7 C8 H8 121.9 . .
C7 C8 C9 116.3(4) . .
C9 C8 H8 121.9 . .
N5 C9 C4 107.3(3) . .
N5 C9 C8 131.8(4) . .
C4 C9 C8 120.9(4) . .
N1 C10 N2 110.5(4) . .
N1 C10 C11 124.4(4) . .
N2 C10 C11 125.1(4) . .
C10 C11 H11A 108.4 . .
C10 C11 H11B 108.4 . .
C10 C11 C12 115.6(6) . .
H11A C11 H11B 107.4 . .
C12 C11 H11A 108.4 . .
C12 C11 H11B 108.4 . .
C11 C12 H12A 109.6 . .
C11 C12 H12B 109.6 . .
C11 C12 C13 110.2(10) . .
H12A C12 H12B 108.1 . .
C13 C12 H12A 109.6 . .
C13 C12 H12B 109.6 . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13B 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
N6 C14 S1 177.7(3) . .
N7 C15 S2 178.8(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 S1 2.7174(10) .
Cd1 S2 2.7863(11) .
Cd1 N1 2.349(3) .
Cd1 N5 2.376(3) 2_766
Cd1 N6 2.291(3) 2_665
Cd1 N7 2.280(3) 2_655
S1 C14 1.636(4) .
S2 C15 1.638(4) .
N1 C1 1.379(5) .
N1 C10 1.317(5) .
N2 C2 1.383(5) .
N2 C3 1.458(5) .
N2 C10 1.350(5) .
N3 N4 1.346(4) .
N3 C3 1.440(5) .
N3 C4 1.360(5) .
N4 N5 1.305(4) .
N5 Cd1 2.376(3) 2_766
N5 C9 1.375(5) .
N6 Cd1 2.291(3) 2_665
N6 C14 1.158(5) .
N7 Cd1 2.280(3) 2_655
N7 C15 1.167(5) .
C1 H1 0.9300 .
C1 C2 1.326(6) .
C2 H2 0.9300 .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 C5 1.404(5) .
C4 C9 1.397(5) .
C5 H5 0.9300 .
C5 C6 1.363(6) .
C6 H6 0.9300 .
C6 C7 1.400(7) .
C7 H7 0.9300 .
C7 C8 1.363(6) .
C8 H8 0.9300 .
C8 C9 1.398(6) .
C10 C11 1.486(6) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C11 C12 1.493(11) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C12 C13 1.526(15) .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
Cd1 N1 C1 C2 -179.0(3) . .
Cd1 N1 C10 N2 178.6(3) . .
Cd1 N1 C10 C11 -2.3(8) . .
Cd1 N5 C9 C4 -175.0(3) 2_766 .
Cd1 N5 C9 C8 5.8(7) 2_766 .
N1 C1 C2 N2 0.4(5) . .
N1 C10 C11 C12 101.8(6) . .
N2 C10 C11 C12 -79.2(7) . .
N3 N4 N5 Cd1 176.1(2) . 2_766
N3 N4 N5 C9 -0.5(4) . .
N3 C4 C5 C6 -178.8(4) . .
N3 C4 C9 N5 -0.6(4) . .
N3 C4 C9 C8 178.6(4) . .
N4 N3 C3 N2 -89.7(4) . .
N4 N3 C4 C5 -179.5(4) . .
N4 N3 C4 C9 0.4(4) . .
N4 N5 C9 C4 0.7(4) . .
N4 N5 C9 C8 -178.5(4) . .
C1 N1 C10 N2 0.1(5) . .
C1 N1 C10 C11 179.2(5) . .
C2 N2 C3 N3 -65.3(5) . .
C2 N2 C10 N1 0.1(5) . .
C2 N2 C10 C11 -179.0(5) . .
C3 N2 C2 C1 180.0(4) . .
C3 N2 C10 N1 179.9(4) . .
C3 N2 C10 C11 0.7(8) . .
C3 N3 N4 N5 176.9(3) . .
C3 N3 C4 C5 4.1(7) . .
C3 N3 C4 C9 -176.1(4) . .
C4 N3 N4 N5 0.1(4) . .
C4 N3 C3 N2 86.4(5) . .
C4 C5 C6 C7 -0.2(7) . .
C5 C4 C9 N5 179.2(3) . .
C5 C4 C9 C8 -1.5(6) . .
C5 C6 C7 C8 -0.8(8) . .
C6 C7 C8 C9 0.7(7) . .
C7 C8 C9 N5 179.5(4) . .
C7 C8 C9 C4 0.4(6) . .
C9 C4 C5 C6 1.3(6) . .
C10 N1 C1 C2 -0.3(5) . .
C10 N2 C2 C1 -0.3(5) . .
C10 N2 C3 N3 114.9(5) . .
C10 C11 C12 C13 -164.1(8) . .
