[μ~2~-<i>trans</i>-1,2-Bis(pyridin-4-yl)ethene-κ^2^<i>N</i>:<i>N</i>']bis{[1,2-bis(pyridin-4-yl)ethene-κ<i>N</i>]bis[<i>N</i>-(2-hydroxyethyl)-<i>N</i>-isopropyldithiocarbamato-κ^2^<i>S</i>,<i>S</i>']cadmium} acetonitrile tetrasolvate: crystal structure and Hirshfeld surface analysis
Jotani, Mukesh M.; Poplaukhin, Pavel; Arman, Hadi D.; Tiekink, Edward R. T.; Acta Crystallographica Section E 72 (2016) 1085–1092; doi:10.1107/S2056989016010768

data_2241766
_publ_section_title
;
 [\m~2~-<i>trans</i>-1,2-Bis(pyridin-4-yl)ethene-\k^2^<i>N</i>:<i>N</i>']bis{[1,2-bis(pyridin-4-yl)ethene-\k<i>N</i>]bis[<i>N</i>-(2-hydroxyethyl)-<i>N</i>-isopropyldithiocarbamato-\k^2^<i>S</i>,<i>S</i>']cadmium}
 acetonitrile tetrasolvate: crystal structure and Hirshfeld surface
 analysis
;
_journal_coeditor_code           HB7594
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1085
_journal_page_last               1092
_journal_paper_doi               10.1107/S2056989016010768
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac
'[Cd2 (C12 H10 N2)3 (C6 H12 N O S2)4], 4C2 H3 N'
_chemical_formula_moiety         'C60 H78 Cd2 N10 O4 S8, 4(C2 H3 N)'
_chemical_formula_sum            'C68 H90 Cd2 N14 O4 S8'
_chemical_formula_weight         1648.84
_chemical_name_systematic
;[\m~2~-<i>trans</i>-1,2-Bis(pyridin-4-yl)ethene-\k^2^<i>N</i>:<i>N</i>']bis{[1,2-bis(pyridin-4-yl)ethene-\k<i>N</i>]bis[<i>N</i>-(2-hydroxyethyl)-<i>N</i>-<i>N</i>-isopropyldithiocarbamato-\k^2^<i>S</i>,<i>S</i>']cadmium}
acetonitrile tetrasolvate:
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 109.112(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.884(2)
_cell_length_b                   14.4021(15)
_cell_length_c                   17.327(2)
_cell_measurement_reflns_used    15613
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      30.5
_cell_measurement_theta_min      2.5
_cell_volume                     3981.1(8)
_computing_cell_refinement
;
CrystalClear (Molecular Structure Corporation & Rigaku, 2005)
;
_computing_data_collection
;
CrystalClear (Molecular Structure Corporation & Rigaku, 2005)
;
_computing_data_reduction
;
CrystalClear (Molecular Structure Corporation & Rigaku, 2005)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and DIAMOND (Brandenburg,
2006)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  AFC12K/SATURN724
_diffrn_measurement_method       \w
_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  0.0329
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            36088
_diffrn_reflns_theta_full        26.500
_diffrn_reflns_theta_max         26.500
_diffrn_reflns_theta_min         2.034
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.797
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.752
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(ABSCOR; Higashi, 1995)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_description       prism
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.426
_refine_diff_density_min         -0.810
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         8240
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0467
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0538P)^2^+4.1818P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1129
_refine_ls_wR_factor_ref         0.1152
_reflns_number_gt                7736
_reflns_number_total             8240
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7594sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        3981.0(8)
_cod_database_code               2241766
_shelx_estimated_absorpt_t_min   0.768
_shelx_estimated_absorpt_t_max   0.925
_shelx_hkl_checksum              87308
_shelx_res_checksum              93018
_cod_database_fobs_code 2241766