#------------------------------------------------------------------------------
#$Date: 2018-06-29 18:03:03 +0300 (Fri, 29 Jun 2018) $
#$Revision: 208737 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/10/7231055.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_7231055
loop_
_publ_author_name
'Di Santo, Alejandro'
'Pérez, Hiram'
'Echeverría, Gustavo A.'
'Piro, Oscar E.'
'Iglesias, Rodrigo A.'
'Carbonio, Raúl E.'
'Ben Altabef, Aida'
'Gil, Diego M.'
_publ_section_title
;
 Exploring weak intermolecular interactions in thiocyanate-bonded Zn(ii)
 and Cd(ii) complexes with methylimidazole: crystal structures, Hirshfeld
 surface analysis and luminescence properties
;
_journal_issue                   42
_journal_name_full               'RSC Advances'
_journal_page_first              23891
_journal_paper_doi               10.1039/C8RA04452J
_journal_volume                  8
_journal_year                    2018
_chemical_formula_sum            'C18 H24 Cd N10 S2'
_chemical_formula_weight         556.99
_chemical_name_systematic
dithiocianato-tetraquis(1-methylimidazole)cadmium(II)
_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     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-12-03 deposited with the CCDC.
2018-06-25 downloaded from the CCDC.
;
_cell_angle_alpha                90.962(6)
_cell_angle_beta                 112.629(5)
_cell_angle_gamma                104.257(5)
_cell_formula_units_Z            1
_cell_length_a                   8.1914(3)
_cell_length_b                   8.7859(6)
_cell_length_c                   9.4685(6)
_cell_measurement_reflns_used    2309
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      28.2460
_cell_measurement_theta_min      4.3920
_cell_volume                     604.85(7)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      297(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0604
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4197
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.996
_diffrn_reflns_theta_min         3.156
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.101
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92428
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_description       fragment
_exptl_crystal_F_000             282
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Ethanol/water mixture'
_exptl_crystal_size_max          0.441
_exptl_crystal_size_mid          0.337
_exptl_crystal_size_min          0.138
_refine_diff_density_max         0.256
_refine_diff_density_min         -0.614
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     144
_refine_ls_number_reflns         2500
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0262
_refine_ls_R_factor_gt           0.0250
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0341P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0622
_refine_ls_wR_factor_ref         0.0630
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2416
_reflns_number_total             2500
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8ra04452j2.cif
_cod_data_source_block           Cd1MeImz4SCN2
_cod_database_code               7231055
_shelx_shelxl_version_number     2014/7
_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.
;
_shelx_estimated_absorpt_t_min   0.642
_shelx_estimated_absorpt_t_max   0.863
_oxdiff_exptl_absorpt_empirical_full_min 0.875
_oxdiff_exptl_absorpt_empirical_full_max 1.237
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
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
C1 C 0.4744(3) 0.1466(3) 0.8182(2) 0.0404(5) Uani 1 1 d . . .
C11 C 0.0663(3) 0.0351(3) 0.3140(3) 0.0474(5) Uani 1 1 d . . .
H11 H 0.0253 -0.0202 0.3823 0.057 Uiso 1 1 calc R U .
C12 C -0.0372(3) 0.0995(3) 0.1963(3) 0.0488(5) Uani 1 1 d . . .
H12 H -0.1600 0.0969 0.1681 0.059 Uiso 1 1 calc R U .
C13 C 0.2397(3) 0.1429(3) 0.2038(2) 0.0419(5) Uani 1 1 d . . .
H13 H 0.3407 0.1772 0.1785 0.050 Uiso 1 1 calc R U .
C14 C 0.0322(4) 0.2630(4) -0.0024(3) 0.0621(7) Uani 1 1 d . . .
H14A H 0.0102 0.3579 0.0287 0.093 Uiso 1 1 calc R U .
H14B H -0.0757 0.2022 -0.0876 0.093 Uiso 1 1 calc R U .
H14C H 0.1336 0.2903 -0.0332 0.093 Uiso 1 1 calc R U .
C21 C 0.6901(3) 0.3906(3) 0.6128(3) 0.0542(6) Uani 1 1 d . . .
H21 H 0.6688 0.3865 0.7025 0.065 Uiso 1 1 calc R U .
C22 C 0.7494(4) 0.5241(3) 0.5586(3) 0.0622(7) Uani 1 1 d . . .
H22 H 0.7764 0.6274 0.6028 0.075 Uiso 1 1 calc R U .
C23 C 0.7113(3) 0.3204(3) 0.4062(2) 0.0421(5) Uani 1 1 d . . .
H23 H 0.7084 0.2589 0.3239 0.051 Uiso 1 1 calc R U .
C24 C 0.8174(4) 0.5816(4) 0.3229(4) 0.0710(8) Uani 1 1 d . . .
H24A H 0.8370 0.5201 0.2491 0.107 Uiso 1 1 calc R U .
H24B H 0.9292 0.6615 0.3824 0.107 Uiso 1 1 calc R U .
H24C H 0.7223 0.6311 0.2698 0.107 Uiso 1 1 calc R U .
N1 N 0.4261(3) 0.0634(3) 0.7064(2) 0.0551(5) Uani 1 1 d . . .
N11 N 0.2406(2) 0.0626(2) 0.3191(2) 0.0425(4) Uani 1 1 d . . .
N12 N 0.0759(2) 0.1696(2) 0.1265(2) 0.0429(4) Uani 1 1 d . . .
N21 N 0.6658(2) 0.2620(2) 0.5167(2) 0.0401(4) Uani 1 1 d . . .
N22 N 0.7622(2) 0.4781(2) 0.4257(2) 0.0463(4) Uani 1 1 d . . .
S1 S 0.54310(9) 0.26909(10) 0.97385(7) 0.06204(19) Uani 1 1 d . . .
Cd Cd 0.5000 0.0000 0.5000 0.03573(9) Uani 1 2 d S . P
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'
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 C1 S1 178.3(2) . .
C12 C11 N11 110.5(2) . .
C11 C12 N12 105.7(2) . .
N11 C13 N12 111.99(18) . .
C22 C21 N21 109.9(2) . .
C21 C22 N22 106.4(2) . .
N21 C23 N22 112.1(2) . .
C1 N1 Cd 144.66(19) . .
C13 N11 C11 104.99(18) . .
C13 N11 Cd 125.17(14) . .
C11 N11 Cd 129.72(15) . .
C13 N12 C12 106.87(19) . .
C13 N12 C14 125.7(2) . .
C12 N12 C14 127.3(2) . .
C23 N21 C21 105.06(19) . .
C23 N21 Cd 123.75(14) . .
C21 N21 Cd 128.91(15) . .
C23 N22 C22 106.6(2) . .
C23 N22 C24 126.7(2) . .
C22 N22 C24 126.8(2) . .
N21 Cd N21 180.0 . 2_656
N21 Cd N1 88.60(7) . 2_656
N21 Cd N1 91.40(7) 2_656 2_656
N21 Cd N1 91.40(7) . .
N21 Cd N1 88.60(7) 2_656 .
N1 Cd N1 180.00(9) 2_656 .
N21 Cd N11 87.72(6) . .
N21 Cd N11 92.28(6) 2_656 .
N1 Cd N11 88.10(7) 2_656 .
N1 Cd N11 91.90(7) . .
N21 Cd N11 92.28(6) . 2_656
N21 Cd N11 87.72(6) 2_656 2_656
N1 Cd N11 91.90(7) 2_656 2_656
N1 Cd N11 88.10(7) . 2_656
N11 Cd N11 180.0 . 2_656
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.150(3) .
C1 S1 1.630(2) .
C11 C12 1.346(3) .
C11 N11 1.369(3) .
C12 N12 1.371(3) .
C13 N11 1.308(3) .
C13 N12 1.340(3) .
C14 N12 1.460(3) .
C21 C22 1.344(4) .
C21 N21 1.363(3) .
C22 N22 1.365(3) .
C23 N21 1.312(3) .
C23 N22 1.332(3) .
C24 N22 1.465(3) .
N1 Cd 2.3529(19) .
N11 Cd 2.3578(18) .
N21 Cd 2.3343(17) .
Cd N21 2.3343(17) 2_656
Cd N1 2.3528(19) 2_656
Cd N11 2.3578(18) 2_656
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
C13 H13 S1 0.93 3.00 3.878(2) 157.2 1_554
C24 H24C S1 0.96 2.82 3.740(3) 160.2 2_666
