#------------------------------------------------------------------------------
#$Date: 2019-11-07 23:50:52 +0200 (Thu, 07 Nov 2019) $
#$Revision: 224118 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/94/7049485.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_7049485
loop_
_publ_author_name
'Wang, Rong-Yan'
'Yu, Jie-Hui'
'Xu, Ji-Qing'
_publ_section_title
;
 Bisimidazole-based phosphorescent thiocyanatocadmates.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5674
_journal_page_last               5682
_journal_paper_doi               10.1039/c9dt00852g
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'C16 H12 Cd N8 S4'
_chemical_formula_weight         557.03
_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
_audit_block_doi                 10.5517/ccdc.csd.cc21bxfr
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-03-15 deposited with the CCDC.    2019-03-26 downloaded from the CCDC.
;
_cell_angle_alpha                102.52(3)
_cell_angle_beta                 90.96(3)
_cell_angle_gamma                99.79(3)
_cell_formula_units_Z            1
_cell_length_a                   5.8956(12)
_cell_length_b                   9.1733(18)
_cell_length_c                   10.020(2)
_cell_measurement_reflns_used    4540
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.992
_cell_measurement_theta_min      3.442
_cell_volume                     520.5(2)
_computing_cell_refinement       Process-auto
_computing_data_collection       Process-auto
_computing_data_reduction        Process-auto
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       omega-scan
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0196
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4540
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.992
_diffrn_reflns_theta_min         3.442
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.471
_exptl_absorpt_correction_T_max  0.851
_exptl_absorpt_correction_T_min  0.826
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Process-auto
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.777
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       pale-pink
_exptl_crystal_F_000             276
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.581
_refine_diff_density_min         -0.567
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     133
_refine_ls_number_reflns         2041
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0240
_refine_ls_R_factor_gt           0.0234
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0500P)²+0.4793P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0768
_refine_ls_wR_factor_ref         0.0772
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1979
_reflns_number_total             2041
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt00852g2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7049485--7049487.cif.'
_cod_database_code               7049485
_shelx_shelxl_version_number     2018/3
_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.
;
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
_atom_site_refinement_flags_occupancy
Cd1 Cd 0.500000 0.500000 0.500000 0.02864(11) Uani 1 2 d S . P
S1 S 0.19140(13) 0.24050(8) 0.49411(10) 0.0430(2) Uani 1 1 d . . .
S2 S 0.49303(12) 0.40837(8) 0.22111(7) 0.03524(17) Uani 1 1 d . . .
N1 N -0.2216(4) 0.3530(3) 0.5040(3) 0.0376(5) Uani 1 1 d . . .
N2 N 0.9455(5) 0.5321(3) 0.1739(3) 0.0500(7) Uani 1 1 d . . .
N3 N 0.6294(4) 0.9051(2) 0.1523(2) 0.0283(4) Uani 1 1 d . . .
N4 N 0.3389(4) 0.7618(3) 0.2133(3) 0.0350(5) Uani 1 1 d . . .
H4A H 0.238604 0.683246 0.217420 0.042 Uiso 1 1 calc R U .
C1 C -0.0493(4) 0.3091(3) 0.4978(3) 0.0286(5) Uani 1 1 d . . .
C2 C 0.7615(5) 0.4823(3) 0.1953(3) 0.0320(6) Uani 1 1 d . . .
C3 C 0.5297(6) 0.9943(3) 0.2564(3) 0.0452(8) Uani 1 1 d . . .
H3A H 0.578913 1.097121 0.293825 0.054 Uiso 1 1 calc R U .
C4 C 0.3479(6) 0.9040(3) 0.2933(4) 0.0447(7) Uani 1 1 d . . .
H4B H 0.247421 0.933050 0.360472 0.054 Uiso 1 1 calc R U .
C5 C 0.5063(5) 0.7638(3) 0.1298(3) 0.0304(5) Uani 1 1 d . . .
H5A H 0.535582 0.680823 0.065096 0.037 Uiso 1 1 calc R U .
C6 C 0.8197(4) 0.9528(3) 0.0759(3) 0.0261(5) Uani 1 1 d . . .
C7 C 0.9425(5) 0.8477(3) 0.0039(3) 0.0320(6) Uani 1 1 d . . .
H7A H 0.903987 0.745940 0.006949 0.038 Uiso 1 1 calc R U .
C8 C 0.8779(5) 1.1050(3) 0.0724(3) 0.0316(5) Uani 1 1 d . . .
H8A H 0.795973 1.175140 0.121436 0.038 Uiso 1 1 calc R U .
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'
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'
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_566 1_655
N1 Cd1 S1 85.65(7) 2_566 2_666
N1 Cd1 S1 94.35(7) 1_655 2_666
N1 Cd1 S1 94.35(7) 2_566 .
N1 Cd1 S1 85.65(7) 1_655 .
S1 Cd1 S1 180.0 2_666 .
N1 Cd1 S2 85.93(7) 2_566 2_666
N1 Cd1 S2 94.07(7) 1_655 2_666
S1 Cd1 S2 86.73(4) 2_666 2_666
S1 Cd1 S2 93.27(4) . 2_666
N1 Cd1 S2 94.07(7) 2_566 .
N1 Cd1 S2 85.93(7) 1_655 .
S1 Cd1 S2 93.27(4) 2_666 .
S1 Cd1 S2 86.73(4) . .
S2 Cd1 S2 180.0 2_666 .
C1 S1 Cd1 99.36(9) . .
C2 S2 Cd1 99.59(10) . .
C1 N1 Cd1 163.4(2) . 1_455
C5 N3 C3 107.3(2) . .
C5 N3 C6 125.2(2) . .
C3 N3 C6 127.4(2) . .
C5 N4 C4 109.4(2) . .
C5 N4 H4A 125.3 . .
C4 N4 H4A 125.3 . .
N1 C1 S1 177.0(3) . .
N2 C2 S2 178.2(3) . .
C4 C3 N3 107.1(3) . .
C4 C3 H3A 126.5 . .
N3 C3 H3A 126.5 . .
C3 C4 N4 107.1(3) . .
C3 C4 H4B 126.4 . .
N4 C4 H4B 126.4 . .
N4 C5 N3 109.1(2) . .
N4 C5 H5A 125.5 . .
N3 C5 H5A 125.5 . .
C7 C6 C8 120.3(2) . .
C7 C6 N3 120.4(2) . .
C8 C6 N3 119.3(2) . .
C8 C7 C6 119.7(2) 2_775 .
C8 C7 H7A 120.1 2_775 .
C6 C7 H7A 120.1 . .
C7 C8 C6 120.0(2) 2_775 .
C7 C8 H8A 120.0 2_775 .
C6 C8 H8A 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N1 2.300(2) 2_566
Cd1 N1 2.300(2) 1_655
Cd1 S1 2.7282(12) 2_666
Cd1 S1 2.7282(12) .
Cd1 S2 2.7355(10) 2_666
Cd1 S2 2.7355(10) .
S1 C1 1.645(3) .
S2 C2 1.660(3) .
N1 C1 1.152(4) .
N2 C2 1.146(4) .
N3 C5 1.343(3) .
N3 C3 1.385(4) .
N3 C6 1.429(3) .
N4 C5 1.304(4) .
N4 C4 1.367(4) .
N4 H4A 0.8600 .
C3 C4 1.347(4) .
C3 H3A 0.9300 .
C4 H4B 0.9300 .
C5 H5A 0.9300 .
C6 C7 1.388(4) .
C6 C8 1.388(3) .
C7 C8 1.381(4) 2_775
C7 H7A 0.9300 .
C8 H8A 0.9300 .
